3-(4-Methoxyphenyl)pentanedioic acid

HCID 347253

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 33868-91-6
Standard SMILES: COc1ccc(C(CC(=O)O)CC(=O)O)cc1
InChIKey: LJLKATTUJLTMDE-UHFFFAOYSA-N
Molecular formula: C12H14O5
Average molar mass: 238.24 g/mol
Monoisotopic mass: 238.08412355

Names & identifiers

Preferred name: 3-(4-Methoxyphenyl)pentanedioic acid
IUPAC: 3-(4-methoxyphenyl)pentanedioic acid

Names & synonyms

3-(4-methoxyphenyl)pentanedioic acid33868-91-6DTXSID00324132RefChem:274747DTXCID302752493-(4-methoxyphenyl)-pentanedioic acid3-(4-methoxyphenyl)glutaric acidNSC405809Maybridge1_000008ChemDiv2_002163MixCom1_000008Oprea1_200770

Show more names

Oprea1_434180SCHEMBL2226074LJLKATTUJLTMDE-UHFFFAOYSA-NHMS1375C07STK672244AKOS000506413NSC-405809ST075556

Database identifiers

CAS: 33868-91-6
PubChem CID: 347253
DTXSID: DTXSID00324132
Nikkaji: J2.500.799I

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 83.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 252

Related reactions

13 records

New reaction record

HRID 27367As productuspto-grants-1980_09

HRID 27368As reactantuspto-grants-1980_09

HRID 67200As productuspto-grants-1982_08

HRID 67201As reactantuspto-grants-1982_08

HRID 675567As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 904071As productuspto-grants-1980_10

HRID 904072As reactantuspto-grants-1980_10

HRID 1389042As productuspto-grants-1981_01

Compound notes

Loading…