4-cyclohexylhexan-3-one

C12H22O — CID 121006778

IUPAC4-cyclohexylhexan-3-one
SMILESCCC(=O)C(CC)C1CCCCC1
InChIInChI=1S/C12H22O/c1-3-11(12(13)4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
InChIKeyNDCWZXXOOZPNDS-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds4

About 4-cyclohexylhexan-3-one

4-cyclohexylhexan-3-one (PubChem CID 121006778) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-cyclohexylhexan-3-one.

Molecular Properties

Compound Name4-cyclohexylhexan-3-one
PubChem CID121006778
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-cyclohexylhexan-3-one
SMILESCCC(=O)C(CC)C1CCCCC1
InChIInChI=1S/C12H22O/c1-3-11(12(13)4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
InChIKeyNDCWZXXOOZPNDS-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 173256646
CID 173256646
methyl 3-cyclohexyl-2-oxopentanoate
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2-cyclohexyl-N-methylbutanamide;hydrochloride
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2-cycloheptyl-4-methylpentanoic acid
CID 82928774
5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one
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(1S,2R)-1-cyclohexyl-1-methoxy-2-methylpentan-3-one
CID 101013747
4-methylhex-4-en-3-ylcyclopentane
CID 123804742
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
2-cyclopentyl-1-(4-hydroxyphenyl)butan-1-one
CID 13175265
ethane;methylcyclohexane;2-methylpentan-3-one
CID 177135941
2-methylhexan-3-one;propan-2-ylcyclohexane
CID 166117967

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylhexan-3-one?
The IUPAC name of 4-cyclohexylhexan-3-one (CID 121006778) is 4-cyclohexylhexan-3-one.
What is the SMILES notation for 4-cyclohexylhexan-3-one?
The canonical SMILES for 4-cyclohexylhexan-3-one is CCC(=O)C(CC)C1CCCCC1.
What is the InChIKey of 4-cyclohexylhexan-3-one?
The InChIKey is NDCWZXXOOZPNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-11(12(13)4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-cyclohexylhexan-3-one?
4-cyclohexylhexan-3-one has a molecular weight of 182.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylhexan-3-one is sourced from PubChem (CID 121006778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).