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

C31H58OS — CID 59304074

IUPAC3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCCCCCCCCCCCCCCCCCCSC(C)CC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C31H58OS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-28(3)26-29(32)30-27(2)23-22-24-31(30,4)5/h23,28,30H,6-22,24-26H2,1-5H3
InChIKeyZQAKNPXVEBBJEW-UHFFFAOYSA-N
MW478.87 g/mol
LogP10.71
Rot. Bonds21

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

3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (PubChem CID 59304074) has the molecular formula C31H58OS and a molecular weight of 478.87 g/mol. Its IUPAC name is 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
PubChem CID59304074
Molecular FormulaC31H58OS
Molecular Weight478.87 g/mol
Exact Mass478.42
IUPAC Name3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCCCCCCCCCCCCCCCCCCSC(C)CC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C31H58OS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-28(3)26-29(32)30-27(2)23-22-24-31(30,4)5/h23,28,30H,6-22,24-26H2,1-5H3
InChIKeyZQAKNPXVEBBJEW-UHFFFAOYSA-N
XLogP10.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 510.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The IUPAC name of 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (CID 59304074) is 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.
What is the SMILES notation for 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The canonical SMILES for 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is CCCCCCCCCCCCCCCCCCSC(C)CC(=O)C1C(C)=CCCC1(C)C.
What is the InChIKey of 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The InChIKey is ZQAKNPXVEBBJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58OS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-28(3)26-29(32)30-27(2)23-22-24-31(30,4)5/h23,28,30H,6-22,24-26H2,1-5H3.
What are the key properties of 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one has a molecular weight of 478.87 g/mol, XLogP of 10.71, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecylsulfanyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is sourced from PubChem (CID 59304074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).