1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane

C22H38S — CID 135160437

IUPAC1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane
SMILESC=C/C(CC=CC(C)CC(C)CC)=C(/C)SC1CCC(C)CC1
InChIInChI=1S/C22H38S/c1-7-17(3)16-19(5)10-9-11-21(8-2)20(6)23-22-14-12-18(4)13-15-22/h8-10,17-19,22H,2,7,11-16H2,1,3-6H3/b10-9?,21-20+
InChIKeyOMVZAAYYZVMJEY-FDIKABFBSA-N
MW334.61 g/mol
LogP7.78
Rot. Bonds9

About 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane

1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane (PubChem CID 135160437) has the molecular formula C22H38S and a molecular weight of 334.61 g/mol. Its IUPAC name is 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane.

Molecular Properties

Compound Name1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane
PubChem CID135160437
Molecular FormulaC22H38S
Molecular Weight334.61 g/mol
Exact Mass334.27
IUPAC Name1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane
SMILESC=C/C(CC=CC(C)CC(C)CC)=C(/C)SC1CCC(C)CC1
InChIInChI=1S/C22H38S/c1-7-17(3)16-19(5)10-9-11-21(8-2)20(6)23-22-14-12-18(4)13-15-22/h8-10,17-19,22H,2,7,11-16H2,1,3-6H3/b10-9?,21-20+
InChIKeyOMVZAAYYZVMJEY-FDIKABFBSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.61
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane?
The IUPAC name of 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane (CID 135160437) is 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane.
What is the SMILES notation for 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane?
The canonical SMILES for 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane is C=C/C(CC=CC(C)CC(C)CC)=C(/C)SC1CCC(C)CC1.
What is the InChIKey of 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane?
The InChIKey is OMVZAAYYZVMJEY-FDIKABFBSA-N. The full InChI is InChI=1S/C22H38S/c1-7-17(3)16-19(5)10-9-11-21(8-2)20(6)23-22-14-12-18(4)13-15-22/h8-10,17-19,22H,2,7,11-16H2,1,3-6H3/b10-9?,21-20+.
What are the key properties of 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane?
1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane has a molecular weight of 334.61 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-3-ethenyl-7,9-dimethylundeca-2,5-dien-2-yl]sulfanyl-4-methylcyclohexane is sourced from PubChem (CID 135160437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).