3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid

C23H34O4 — CID 167482975

IUPAC3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(C/C=C(\C)CC/C=C(/C)CC)c(O)c1C(=O)O
InChIInChI=1S/C23H34O4/c1-5-7-8-12-18-15-20(24)19(22(25)21(18)23(26)27)14-13-17(4)11-9-10-16(3)6-2/h10,13,15,24-25H,5-9,11-12,14H2,1-4H3,(H,26,27)/b16-10-,17-13+
InChIKeyXRRHJYCVLFXRCP-GPGAWIBCSA-N
MW374.52 g/mol
LogP6.15
Rot. Bonds11

About 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid

3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid (PubChem CID 167482975) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid.

Molecular Properties

Compound Name3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
PubChem CID167482975
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(C/C=C(\C)CC/C=C(/C)CC)c(O)c1C(=O)O
InChIInChI=1S/C23H34O4/c1-5-7-8-12-18-15-20(24)19(22(25)21(18)23(26)27)14-13-17(4)11-9-10-16(3)6-2/h10,13,15,24-25H,5-9,11-12,14H2,1-4H3,(H,26,27)/b16-10-,17-13+
InChIKeyXRRHJYCVLFXRCP-GPGAWIBCSA-N
XLogP6.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.15
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

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
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
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
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
2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid
CID 167443282
2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid
CID 166714650
sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
CID 71510863

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid?
The IUPAC name of 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid (CID 167482975) is 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid.
What is the SMILES notation for 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid?
The canonical SMILES for 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid is CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(/C)CC)c(O)c1C(=O)O.
What is the InChIKey of 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid?
The InChIKey is XRRHJYCVLFXRCP-GPGAWIBCSA-N. The full InChI is InChI=1S/C23H34O4/c1-5-7-8-12-18-15-20(24)19(22(25)21(18)23(26)27)14-13-17(4)11-9-10-16(3)6-2/h10,13,15,24-25H,5-9,11-12,14H2,1-4H3,(H,26,27)/b16-10-,17-13+.
What are the key properties of 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid?
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid has a molecular weight of 374.52 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid is sourced from PubChem (CID 167482975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).