2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid

C23H34O4 — CID 167443282

IUPAC2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid
SMILESCCCCCc1cc(O)c(CC=C(C)C(C)CC=C(C)C)c(O)c1C(=O)O
InChIInChI=1S/C23H34O4/c1-6-7-8-9-18-14-20(24)19(22(25)21(18)23(26)27)13-12-17(5)16(4)11-10-15(2)3/h10,12,14,16,24-25H,6-9,11,13H2,1-5H3,(H,26,27)
InChIKeyAGMQHWXOQFLBEA-UHFFFAOYSA-N
MW374.52 g/mol
LogP6.01
Rot. Bonds10

About 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid

2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid (PubChem CID 167443282) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid
PubChem CID167443282
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid
SMILESCCCCCc1cc(O)c(CC=C(C)C(C)CC=C(C)C)c(O)c1C(=O)O
InChIInChI=1S/C23H34O4/c1-6-7-8-9-18-14-20(24)19(22(25)21(18)23(26)27)13-12-17(5)16(4)11-10-15(2)3/h10,12,14,16,24-25H,6-9,11,13H2,1-5H3,(H,26,27)
InChIKeyAGMQHWXOQFLBEA-UHFFFAOYSA-N
XLogP6.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
CID 71510863
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid
CID 166714650
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid
CID 146453765
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid
CID 140825982

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid?
The IUPAC name of 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid (CID 167443282) is 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid?
The canonical SMILES for 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid is CCCCCc1cc(O)c(CC=C(C)C(C)CC=C(C)C)c(O)c1C(=O)O.
What is the InChIKey of 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid?
The InChIKey is AGMQHWXOQFLBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-6-7-8-9-18-14-20(24)19(22(25)21(18)23(26)27)13-12-17(5)16(4)11-10-15(2)3/h10,12,14,16,24-25H,6-9,11,13H2,1-5H3,(H,26,27).
What are the key properties of 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid?
2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid has a molecular weight of 374.52 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid is sourced from PubChem (CID 167443282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).