5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene

C25H46S — CID 155311611

IUPAC5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene
SMILESC=C(CC(C)SCCCCCCCCCCCC)C1CC=CCC1(C)C
InChIInChI=1S/C25H46S/c1-6-7-8-9-10-11-12-13-14-17-20-26-23(3)21-22(2)24-18-15-16-19-25(24,4)5/h15-16,23-24H,2,6-14,17-21H2,1,3-5H3
InChIKeyCYPZNHQMQLLPRT-UHFFFAOYSA-N
MW378.71 g/mol
LogP8.97
Rot. Bonds15

About 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene

5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene (PubChem CID 155311611) has the molecular formula C25H46S and a molecular weight of 378.71 g/mol. Its IUPAC name is 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene.

Molecular Properties

Compound Name5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene
PubChem CID155311611
Molecular FormulaC25H46S
Molecular Weight378.71 g/mol
Exact Mass378.33
IUPAC Name5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene
SMILESC=C(CC(C)SCCCCCCCCCCCC)C1CC=CCC1(C)C
InChIInChI=1S/C25H46S/c1-6-7-8-9-10-11-12-13-14-17-20-26-23(3)21-22(2)24-18-15-16-19-25(24,4)5/h15-16,23-24H,2,6-14,17-21H2,1,3-5H3
InChIKeyCYPZNHQMQLLPRT-UHFFFAOYSA-N
XLogP8.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.71
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene?
The IUPAC name of 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene (CID 155311611) is 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene.
What is the SMILES notation for 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene?
The canonical SMILES for 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene is C=C(CC(C)SCCCCCCCCCCCC)C1CC=CCC1(C)C.
What is the InChIKey of 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene?
The InChIKey is CYPZNHQMQLLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46S/c1-6-7-8-9-10-11-12-13-14-17-20-26-23(3)21-22(2)24-18-15-16-19-25(24,4)5/h15-16,23-24H,2,6-14,17-21H2,1,3-5H3.
What are the key properties of 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene?
5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene has a molecular weight of 378.71 g/mol, XLogP of 8.97, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene is sourced from PubChem (CID 155311611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).