2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one

C12H19ClO — CID 107900844

IUPAC2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(C/C=C/Cl)C1
InChIInChI=1S/C12H19ClO/c1-9(2)10-5-6-12(14)11(8-10)4-3-7-13/h3,7,9-11H,4-6,8H2,1-2H3/b7-3+
InChIKeyZSOHARFAEZQFRI-XVNBXDOJSA-N
MW214.74 g/mol
LogP3.77
Rot. Bonds3

About 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one

2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 107900844) has the molecular formula C12H19ClO and a molecular weight of 214.74 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID107900844
Molecular FormulaC12H19ClO
Molecular Weight214.74 g/mol
Exact Mass214.11
IUPAC Name2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(C/C=C/Cl)C1
InChIInChI=1S/C12H19ClO/c1-9(2)10-5-6-12(14)11(8-10)4-3-7-13/h3,7,9-11H,4-6,8H2,1-2H3/b7-3+
InChIKeyZSOHARFAEZQFRI-XVNBXDOJSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 63399886
4-propan-2-yl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexan-1-one
CID 64773293
2-(oxan-4-ylmethyl)-4-propan-2-ylcyclohexan-1-one
CID 62740751
2-[[2-methylpropyl(pentan-3-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 79491622
2-(2-hydroxy-2-phenylethyl)-4-propan-2-ylcyclohexan-1-one
CID 79417162
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 62707930
2-(3-ethoxypropyl)-4-propan-2-ylcyclohexan-1-one
CID 65181031
2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 103034525
2-(2-tert-butylsulfonylethyl)-4-propan-2-ylcyclohexan-1-one
CID 106727068
2-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 65316836
2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 102877341
2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one
CID 63483008

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one (CID 107900844) is 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(C/C=C/Cl)C1.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is ZSOHARFAEZQFRI-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H19ClO/c1-9(2)10-5-6-12(14)11(8-10)4-3-7-13/h3,7,9-11H,4-6,8H2,1-2H3/b7-3+.
What are the key properties of 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one?
2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 214.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 107900844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).