2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C21H32S — CID 6439784

IUPAC2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCSC/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H32S/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7-,13-12-,17-9-,18-14-
InChIKeyOACVEWOXNNWAQG-IQCIHMQOSA-N
MW316.55 g/mol
LogP6.88
Rot. Bonds6

About 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 6439784) has the molecular formula C21H32S and a molecular weight of 316.55 g/mol. Its IUPAC name is 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID6439784
Molecular FormulaC21H32S
Molecular Weight316.55 g/mol
Exact Mass316.22
IUPAC Name2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCSC/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H32S/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7-,13-12-,17-9-,18-14-
InChIKeyOACVEWOXNNWAQG-IQCIHMQOSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 6439784) is 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CSC/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is OACVEWOXNNWAQG-IQCIHMQOSA-N. The full InChI is InChI=1S/C21H32S/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7-,13-12-,17-9-,18-14-.
What are the key properties of 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 316.55 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z,5Z,7Z)-3,7-dimethyl-9-methylsulfanylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 6439784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).