4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one

C19H32OS — CID 150818218

IUPAC4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one
SMILESC=C1CCCC(C)(C)C1/C=C/C(C)SC(C)(C)CC(C)=O
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/h10-11,16-17H,1,8-9,12-13H2,2-7H3/b11-10+
InChIKeyKJIVGLQXQXHJEQ-ZHACJKMWSA-N
MW308.53 g/mol
LogP5.80
Rot. Bonds6

About 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one

4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one (PubChem CID 150818218) has the molecular formula C19H32OS and a molecular weight of 308.53 g/mol. Its IUPAC name is 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one.

Molecular Properties

Compound Name4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one
PubChem CID150818218
Molecular FormulaC19H32OS
Molecular Weight308.53 g/mol
Exact Mass308.22
IUPAC Name4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one
SMILESC=C1CCCC(C)(C)C1/C=C/C(C)SC(C)(C)CC(C)=O
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/h10-11,16-17H,1,8-9,12-13H2,2-7H3/b11-10+
InChIKeyKJIVGLQXQXHJEQ-ZHACJKMWSA-N
XLogP5.80
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 ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one with MolForge

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Related Compounds

1,1-dimethyl-3-methylidene-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexane
CID 169035035
(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
CID 25155605
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
CID 23338052
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpentanoic acid
CID 75163682
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051
(3R)-1-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methoxy-3-methylpent-4-en-2-ol
CID 102445404
(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-diene-1,5-diol
CID 14706914
[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
CID 16664238
1-[tert-butyl(dimethyl)silyl]-4-(2,2-dimethyl-6-methylidenecyclohexyl)butan-1-one
CID 552408
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one?
The IUPAC name of 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one (CID 150818218) is 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one.
What is the SMILES notation for 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one?
The canonical SMILES for 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one is C=C1CCCC(C)(C)C1/C=C/C(C)SC(C)(C)CC(C)=O.
What is the InChIKey of 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one?
The InChIKey is KJIVGLQXQXHJEQ-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/h10-11,16-17H,1,8-9,12-13H2,2-7H3/b11-10+.
What are the key properties of 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one?
4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one has a molecular weight of 308.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one is sourced from PubChem (CID 150818218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).