[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate

C31H38O4 — CID 177114646

IUPAC[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C31H38O4/c1-7-8-9-10-23-18-28(34-6)30(27-17-21(4)11-16-26(27)20(2)3)29(19-23)35-31(33)25-14-12-24(13-15-25)22(5)32/h12-15,17-19,26-27H,2,7-11,16H2,1,3-6H3/t26-,27+/m0/s1
InChIKeyLCWJCAOKKKUTSP-RRPNLBNLSA-N
MW474.64 g/mol
LogP7.87
Rot. Bonds10

About [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate

[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate (PubChem CID 177114646) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate.

Molecular Properties

Compound Name[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate
PubChem CID177114646
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C31H38O4/c1-7-8-9-10-23-18-28(34-6)30(27-17-21(4)11-16-26(27)20(2)3)29(19-23)35-31(33)25-14-12-24(13-15-25)22(5)32/h12-15,17-19,26-27H,2,7-11,16H2,1,3-6H3/t26-,27+/m0/s1
InChIKeyLCWJCAOKKKUTSP-RRPNLBNLSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate
CID 177114651
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-ethenylbenzoate
CID 164786273
1-methoxy-3-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene
CID 156727307
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
CID 76691111
[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
CID 25028040
[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
CID 25177095
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932
[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 14589390

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate?
The IUPAC name of [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate (CID 177114646) is [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate.
What is the SMILES notation for [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate?
The canonical SMILES for [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate?
The InChIKey is LCWJCAOKKKUTSP-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H38O4/c1-7-8-9-10-23-18-28(34-6)30(27-17-21(4)11-16-26(27)20(2)3)29(19-23)35-31(33)25-14-12-24(13-15-25)22(5)32/h12-15,17-19,26-27H,2,7-11,16H2,1,3-6H3/t26-,27+/m0/s1.
What are the key properties of [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate?
[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate has a molecular weight of 474.64 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate is sourced from PubChem (CID 177114646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).