[(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate

C29H42O4S — CID 15887302

IUPAC[(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(/C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H42O4S/c1-21(17-19-33-25(5)30)10-8-11-23(3)20-27(28-24(4)12-9-18-29(28,6)7)34(31,32)26-15-13-22(2)14-16-26/h11,13-17,27H,8-10,12,18-20H2,1-7H3/b21-17+,23-11-
InChIKeyRRVIGMFXYGWNHD-FZPGCJMOSA-N
MW486.72 g/mol
LogP7.29
Rot. Bonds10

About [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate

[(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (PubChem CID 15887302) has the molecular formula C29H42O4S and a molecular weight of 486.72 g/mol. Its IUPAC name is [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
PubChem CID15887302
Molecular FormulaC29H42O4S
Molecular Weight486.72 g/mol
Exact Mass486.28
IUPAC Name[(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(/C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H42O4S/c1-21(17-19-33-25(5)30)10-8-11-23(3)20-27(28-24(4)12-9-18-29(28,6)7)34(31,32)26-15-13-22(2)14-16-26/h11,13-17,27H,8-10,12,18-20H2,1-7H3/b21-17+,23-11-
InChIKeyRRVIGMFXYGWNHD-FZPGCJMOSA-N
XLogP7.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The IUPAC name of [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate (CID 15887302) is [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(/C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
The InChIKey is RRVIGMFXYGWNHD-FZPGCJMOSA-N. The full InChI is InChI=1S/C29H42O4S/c1-21(17-19-33-25(5)30)10-8-11-23(3)20-27(28-24(4)12-9-18-29(28,6)7)34(31,32)26-15-13-22(2)14-16-26/h11,13-17,27H,8-10,12,18-20H2,1-7H3/b21-17+,23-11-.
What are the key properties of [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate?
[(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate has a molecular weight of 486.72 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6Z)-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate is sourced from PubChem (CID 15887302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).