3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

C25H46OS — CID 59304072

IUPAC3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
SMILESCCCCCCCCCCCCSC(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3
InChIKeyLNTJADZLGCWBQH-UHFFFAOYSA-N
MW394.71 g/mol
LogP8.23
Rot. Bonds15

About 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one (PubChem CID 59304072) has the molecular formula C25H46OS and a molecular weight of 394.71 g/mol. Its IUPAC name is 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
PubChem CID59304072
Molecular FormulaC25H46OS
Molecular Weight394.71 g/mol
Exact Mass394.33
IUPAC Name3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
SMILESCCCCCCCCCCCCSC(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3
InChIKeyLNTJADZLGCWBQH-UHFFFAOYSA-N
XLogP8.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.71
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The IUPAC name of 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one (CID 59304072) is 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one.
What is the SMILES notation for 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The canonical SMILES for 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one is CCCCCCCCCCCCSC(C)CC(=O)C1C(C)C=CCC1(C)C.
What is the InChIKey of 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The InChIKey is LNTJADZLGCWBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3.
What are the key properties of 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one has a molecular weight of 394.71 g/mol, XLogP of 8.23, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one is sourced from PubChem (CID 59304072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).