2-Ethyloctanedioic acid
Basic information
- CAS
3971-33-3- Standard SMILES
CCC(CCCCCC(=O)O)C(=O)O- InChIKey
WUDDSDIHJHPJRP-UHFFFAOYSA-N- Molecular formula
- C10H18O4
- Average molar mass
- 202.25 g/mol
- Monoisotopic mass
- 202.12050905
Overview
2-ethyloctanedioic acid is an alpha,-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has a role as a metabolite. It is functionally related to a suberic acid.
Names & identifiers
- Preferred name
- 2-Ethyloctanedioic acid
- IUPAC
- 2-ethyloctanedioic acid
- English name
- 2-ethyloctanedioic acid
- Molecular formula
- C10H18O4
- Molecular weight
- 202.25
Names & synonyms
2-Ethyloctanedioic acid2-ETHYLSUBERIC ACID3971-33-34QBT2FU8R82-Ethyl suberic acidEINECS 223-595-02-ETHYL-OCTANEDIOIC ACIDCHEBI:68453DTXSID50960307RefChem:87001DTXCID301388167223-595-0
Show more names
Octane-1,6-dicarboxylic acid
WUDDSDIHJHPJRP-UHFFFAOYSA-NOctanedioic acid, 2-ethyl-2-Ethyloctanedioic acid #UNII-4QBT2FU8R8SCHEMBL127647NS00049403Q27136950
Database identifiers
- CAS
3971-33-3- PubChem CID
- 19872
- DTXSID
DTXSID50960307- ChEBI
CHEBI:68453- UNII
- 4QBT2FU8R8
- EC Number
- 223-595-0
- Nikkaji
- J99.705F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 189
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 74 · 74-75 °C
- Boiling point
- 373.5 · 373.5±25.0 °C(Predicted)
- Density
- 1.103 · 1.103±0.06 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.10(Predicted)
- FDA UNII
- 4 QBT2FU8R8 · 4QBT2FU8R8
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Additional notes
DefinitionChEBI: An alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2.
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