Allenolic acid
Basic information
- CAS
553-39-9- Standard SMILES
O=C(O)CCc1ccc2cc(O)ccc2c1- InChIKey
NHGXZNWPADXVOA-UHFFFAOYSA-N- Molecular formula
- C13H12O3
- Average molar mass
- 216.23 g/mol
- Monoisotopic mass
- 216.07864424
Overview
Allenolic acid is a member of naphthols.
Names & identifiers
- Preferred name
- Allenolic acid
- IUPAC
- 3-(6-hydroxynaphthalen-2-yl)propanoic acid
- English name
- allenolic acid
- Molecular formula
- C13H12O3
- Molecular weight
- 216.23
Names & synonyms
Allenolic acid553-39-96-Hydroxy-2-naphthalenepropanoic acid2-Naphthalenepropanoic acid, 6-hydroxy-I2MQT1CC3HNSC-60458DTXSID10203823RefChem:110762DTXCID401263143-(6-hydroxynaphthalen-2-yl)propanoic acid2-Hydroxy-6-naphthalenepropionic acid6-Hydroxy-2-naphthalenepropionic acid
Show more names
2-Naphthalenepropionic acid, 6-hydroxy-UNII-I2MQT1CC3HALLENOLIC ACID [MI]SCHEMBL151952SCHEMBL29921611CHEBI:345296-Hydroxy-2-naphthalinpropionsaureNSC60458
Database identifiers
- CAS
553-39-9- PubChem CID
- 96227
- DTXSID
DTXSID10203823- ChEBI
CHEBI:34529- UNII
- I2MQT1CC3H
- Nikkaji
- J11.552E
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 180 · 180-181°
- Boiling point
- 316.65 °C · 316.65°C (rough estimate)
- Density
- 1.1652 · 1.1652 (rough estimate)
- refractive index
- 1.509 · 1.5090 (estimate)
- pka
- 4.55 · 4.55±0.10(Predicted)
- LogP
- 2.33 · 2.330 (est)
- FDA UNII
- 2 MQT1CC3H · I2MQT1CC3H
Chemistry & industry
Applications
UsesIn biochemical research, in the preparation of estrogenic Compounds.
Additional notes
DefinitionChEBI: Allenolic acid is a member of naphthols.
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Compound notes
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