3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid

C47H58O18 — CID 158929955

IUPAC3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid
SMILESCc1ccc(CCCC(=O)CCCCCCCCC(=O)O)cc1O.O=C(O)CCC(=O)CCCc1ccc(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C20H30O4.C13H16O5.C7H6O5.C7H6O4/c1-16-13-14-17(15-19(16)22)9-8-11-18(21)10-6-4-2-3-5-7-12-20(23)24;14-10(5-7-13(17)18)3-1-2-9-4-6-11(15)12(16)8-9;8-4-1-3(7(11)12)2-5(9)6(4)10;8-5-2-1-4(7(10)11)3-6(5)9/h13-15,22H,2-12H2,1H3,(H,23,24);4,6,8,15-16H,1-3,5,7H2,(H,17,18);1-2,8-10H,(H,11,12);1-3,8-9H,(H,10,11)
InChIKeyJIXRRMIWQXWPPM-UHFFFAOYSA-N
MW910.96 g/mol
LogP7.95
Rot. Bonds22

About 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid

3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid (PubChem CID 158929955) has the molecular formula C47H58O18 and a molecular weight of 910.96 g/mol. Its IUPAC name is 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid
PubChem CID158929955
Molecular FormulaC47H58O18
Molecular Weight910.96 g/mol
Exact Mass910.36
IUPAC Name3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid
SMILESCc1ccc(CCCC(=O)CCCCCCCCC(=O)O)cc1O.O=C(O)CCC(=O)CCCc1ccc(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C20H30O4.C13H16O5.C7H6O5.C7H6O4/c1-16-13-14-17(15-19(16)22)9-8-11-18(21)10-6-4-2-3-5-7-12-20(23)24;14-10(5-7-13(17)18)3-1-2-9-4-6-11(15)12(16)8-9;8-4-1-3(7(11)12)2-5(9)6(4)10;8-5-2-1-4(7(10)11)3-6(5)9/h13-15,22H,2-12H2,1H3,(H,23,24);4,6,8,15-16H,1-3,5,7H2,(H,17,18);1-2,8-10H,(H,11,12);1-3,8-9H,(H,10,11)
InChIKeyJIXRRMIWQXWPPM-UHFFFAOYSA-N
XLogP7.95
TPSA345.18 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500910.96
LogP ≤ 57.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid with MolForge

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Related Compounds

13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
3-hydroxy-4-methylbenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 160831829
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
1-(3,4-dihydroxyphenyl)docos-13-en-5-one
CID 85190896

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid?
The IUPAC name of 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid (CID 158929955) is 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid is Cc1ccc(CCCC(=O)CCCCCCCCC(=O)O)cc1O.O=C(O)CCC(=O)CCCc1ccc(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid?
The InChIKey is JIXRRMIWQXWPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4.C13H16O5.C7H6O5.C7H6O4/c1-16-13-14-17(15-19(16)22)9-8-11-18(21)10-6-4-2-3-5-7-12-20(23)24;14-10(5-7-13(17)18)3-1-2-9-4-6-11(15)12(16)8-9;8-4-1-3(7(11)12)2-5(9)6(4)10;8-5-2-1-4(7(10)11)3-6(5)9/h13-15,22H,2-12H2,1H3,(H,23,24);4,6,8,15-16H,1-3,5,7H2,(H,17,18);1-2,8-10H,(H,11,12);1-3,8-9H,(H,10,11).
What are the key properties of 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid?
3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid has a molecular weight of 910.96 g/mol, XLogP of 7.95, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 158929955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).