4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one

C13H19ClO — CID 57031902

IUPAC4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
SMILESC=C1C(Cl)CCC(C)(C)C1C=CC(C)=O
InChIInChI=1S/C13H19ClO/c1-9(15)5-6-11-10(2)12(14)7-8-13(11,3)4/h5-6,11-12H,2,7-8H2,1,3-4H3
InChIKeyKPFGZUUJCYOTQQ-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.73
Rot. Bonds2

About 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one

4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one (PubChem CID 57031902) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
PubChem CID57031902
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
SMILESC=C1C(Cl)CCC(C)(C)C1C=CC(C)=O
InChIInChI=1S/C13H19ClO/c1-9(15)5-6-11-10(2)12(14)7-8-13(11,3)4/h5-6,11-12H,2,7-8H2,1,3-4H3
InChIKeyKPFGZUUJCYOTQQ-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one
CID 135020252
(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
CID 130596270
(E)-4-[(1S,2R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 146180430
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
CID 70410107
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
4-[3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CID 162945259
1,1-dimethyl-3-methylidene-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexane
CID 169035035
2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
CID 88716019
3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
CID 70589391
(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
CID 25155605
(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529
4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 155254907

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one?
The IUPAC name of 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one (CID 57031902) is 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one.
What is the SMILES notation for 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one?
The canonical SMILES for 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one is C=C1C(Cl)CCC(C)(C)C1C=CC(C)=O.
What is the InChIKey of 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one?
The InChIKey is KPFGZUUJCYOTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-9(15)5-6-11-10(2)12(14)7-8-13(11,3)4/h5-6,11-12H,2,7-8H2,1,3-4H3.
What are the key properties of 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one?
4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one has a molecular weight of 226.75 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one is sourced from PubChem (CID 57031902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).