1-cyclohexyl-4-methylhexan-3-one

C13H24O — CID 115787943

IUPAC1-cyclohexyl-4-methylhexan-3-one
SMILESCCC(C)C(=O)CCC1CCCCC1
InChIInChI=1S/C13H24O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3
InChIKeyXPNNVELNOBMDCF-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.96
Rot. Bonds5

About 1-cyclohexyl-4-methylhexan-3-one

1-cyclohexyl-4-methylhexan-3-one (PubChem CID 115787943) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 1-cyclohexyl-4-methylhexan-3-one.

Molecular Properties

Compound Name1-cyclohexyl-4-methylhexan-3-one
PubChem CID115787943
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name1-cyclohexyl-4-methylhexan-3-one
SMILESCCC(C)C(=O)CCC1CCCCC1
InChIInChI=1S/C13H24O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3
InChIKeyXPNNVELNOBMDCF-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-cyclohexylhexan-3-one
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CID 155282846
4-amino-1-cyclopropyl-5-methylheptan-3-one
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N-butan-2-yl-4-cyclohexyl-N-methylbutanamide
CID 112817760
N-(1-bromopropan-2-yl)-3-cyclohexyl-N-methylpropanamide
CID 104556269
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-methylhexan-3-one?
The IUPAC name of 1-cyclohexyl-4-methylhexan-3-one (CID 115787943) is 1-cyclohexyl-4-methylhexan-3-one.
What is the SMILES notation for 1-cyclohexyl-4-methylhexan-3-one?
The canonical SMILES for 1-cyclohexyl-4-methylhexan-3-one is CCC(C)C(=O)CCC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-methylhexan-3-one?
The InChIKey is XPNNVELNOBMDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-cyclohexyl-4-methylhexan-3-one?
1-cyclohexyl-4-methylhexan-3-one has a molecular weight of 196.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methylhexan-3-one is sourced from PubChem (CID 115787943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).