2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid

C24H34O4 — CID 168807145

IUPAC2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC)cc(CCCCC)c(C(=O)O)c1OC
InChIInChI=1S/C24H34O4/c1-7-8-9-10-17-14-20(27-5)22(23(28-6)21(17)24(25)26)19-13-16(4)11-12-18(19)15(2)3/h13-14,18-19H,2,7-12H2,1,3-6H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyCYWQNOSORYCLEC-OALUTQOASA-N
MW386.53 g/mol
LogP6.15
Rot. Bonds9

About 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid

2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid (PubChem CID 168807145) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid.

Molecular Properties

Compound Name2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
PubChem CID168807145
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC)cc(CCCCC)c(C(=O)O)c1OC
InChIInChI=1S/C24H34O4/c1-7-8-9-10-17-14-20(27-5)22(23(28-6)21(17)24(25)26)19-13-16(4)11-12-18(19)15(2)3/h13-14,18-19H,2,7-12H2,1,3-6H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyCYWQNOSORYCLEC-OALUTQOASA-N
XLogP6.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
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

1,3-dimethoxy-4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene
CID 169220725
carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium
CID 158233633
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 135230955
methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate
CID 170041396
1-methoxy-3-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene
CID 156727307
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 134535240
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 135226536
2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid
CID 135226534
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 135226540

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?
The IUPAC name of 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid (CID 168807145) is 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid.
What is the SMILES notation for 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?
The canonical SMILES for 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid is C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC)cc(CCCCC)c(C(=O)O)c1OC.
What is the InChIKey of 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?
The InChIKey is CYWQNOSORYCLEC-OALUTQOASA-N. The full InChI is InChI=1S/C24H34O4/c1-7-8-9-10-17-14-20(27-5)22(23(28-6)21(17)24(25)26)19-13-16(4)11-12-18(19)15(2)3/h13-14,18-19H,2,7-12H2,1,3-6H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?
2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid has a molecular weight of 386.53 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid is sourced from PubChem (CID 168807145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).