4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one

C19H32OS — CID 152598826

IUPAC4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one
SMILESCC(=O)CC(C)(C)SC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C19H32OS/c1-14-9-8-12-18(4,5)17(14)11-10-16(3)21-19(6,7)13-15(2)20/h10-11,16H,8-9,12-13H2,1-7H3/b11-10+
InChIKeyYXBRKHVXCKQYGA-ZHACJKMWSA-N
MW308.53 g/mol
LogP5.95
Rot. Bonds6

About 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one

4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one (PubChem CID 152598826) has the molecular formula C19H32OS and a molecular weight of 308.53 g/mol. Its IUPAC name is 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one.

Molecular Properties

Compound Name4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one
PubChem CID152598826
Molecular FormulaC19H32OS
Molecular Weight308.53 g/mol
Exact Mass308.22
IUPAC Name4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one
SMILESCC(=O)CC(C)(C)SC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C19H32OS/c1-14-9-8-12-18(4,5)17(14)11-10-16(3)21-19(6,7)13-15(2)20/h10-11,16H,8-9,12-13H2,1-7H3/b11-10+
InChIKeyYXBRKHVXCKQYGA-ZHACJKMWSA-N
XLogP5.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.53
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one?
The IUPAC name of 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one (CID 152598826) is 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one.
What is the SMILES notation for 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one?
The canonical SMILES for 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one is CC(=O)CC(C)(C)SC(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one?
The InChIKey is YXBRKHVXCKQYGA-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H32OS/c1-14-9-8-12-18(4,5)17(14)11-10-16(3)21-19(6,7)13-15(2)20/h10-11,16H,8-9,12-13H2,1-7H3/b11-10+.
What are the key properties of 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one?
4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one has a molecular weight of 308.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one is sourced from PubChem (CID 152598826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).