1,4-dicyclohexyl-1-hydroxybutan-2-one

C16H28O2 — CID 114191974

IUPAC1,4-dicyclohexyl-1-hydroxybutan-2-one
SMILESO=C(CCC1CCCCC1)C(O)C1CCCCC1
InChIInChI=1S/C16H28O2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h13-14,16,18H,1-12H2
InChIKeyMSLQEMNCBOQSRE-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.86
Rot. Bonds5

About 1,4-dicyclohexyl-1-hydroxybutan-2-one

1,4-dicyclohexyl-1-hydroxybutan-2-one (PubChem CID 114191974) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1,4-dicyclohexyl-1-hydroxybutan-2-one.

Molecular Properties

Compound Name1,4-dicyclohexyl-1-hydroxybutan-2-one
PubChem CID114191974
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1,4-dicyclohexyl-1-hydroxybutan-2-one
SMILESO=C(CCC1CCCCC1)C(O)C1CCCCC1
InChIInChI=1S/C16H28O2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h13-14,16,18H,1-12H2
InChIKeyMSLQEMNCBOQSRE-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-cyclohexyl-1-hydroxy-4-methylheptan-2-one
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methyl 5-cyclohexyl-2-methyl-3-oxopentanoate
CID 139977687
1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one
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1-cyclohexyl-1-hydroxy-3-propan-2-yloxypropan-2-one
CID 103457527
(2R)-2-cycloheptyl-2-hydroxyacetic acid
CID 158640375
1-cyclohexyl-3-(3,3-difluorocyclohexyl)-1-hydroxypropan-2-one
CID 114224662
3-cyclopentyl-N-[2-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-oxoethyl]propanamide
CID 111426276
N-(2-amino-1-cyclopentylethyl)-3-cyclohexylpropanamide
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2-cyclohexyl-2-hydroxyacetyl chloride
CID 87847920

Frequently Asked Questions

What is the IUPAC name of 1,4-dicyclohexyl-1-hydroxybutan-2-one?
The IUPAC name of 1,4-dicyclohexyl-1-hydroxybutan-2-one (CID 114191974) is 1,4-dicyclohexyl-1-hydroxybutan-2-one.
What is the SMILES notation for 1,4-dicyclohexyl-1-hydroxybutan-2-one?
The canonical SMILES for 1,4-dicyclohexyl-1-hydroxybutan-2-one is O=C(CCC1CCCCC1)C(O)C1CCCCC1.
What is the InChIKey of 1,4-dicyclohexyl-1-hydroxybutan-2-one?
The InChIKey is MSLQEMNCBOQSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h13-14,16,18H,1-12H2.
What are the key properties of 1,4-dicyclohexyl-1-hydroxybutan-2-one?
1,4-dicyclohexyl-1-hydroxybutan-2-one has a molecular weight of 252.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dicyclohexyl-1-hydroxybutan-2-one is sourced from PubChem (CID 114191974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).