1-cyclohexyl-3-methylbutan-1-one

C11H20O — CID 4144247

IUPAC1-cyclohexyl-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCCCC1
InChIInChI=1S/C11H20O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
InChIKeyNQUJMAMSZWHAIC-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.18
Rot. Bonds3

About 1-cyclohexyl-3-methylbutan-1-one

1-cyclohexyl-3-methylbutan-1-one (PubChem CID 4144247) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-cyclohexyl-3-methylbutan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3-methylbutan-1-one
PubChem CID4144247
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name1-cyclohexyl-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCCCC1
InChIInChI=1S/C11H20O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
InChIKeyNQUJMAMSZWHAIC-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-1-(thian-4-yl)butan-1-one
CID 82405633
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
4-(3-methylbutanoyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 58038974
3-(aminomethyl)-1-cycloheptyl-5-methylhexan-1-one
CID 116577015
1-(4-ethylcyclohexyl)-3-methylbutan-1-one
CID 64773765
1-cycloheptyl-3,5,5-trimethylhexan-1-one
CID 115794795
1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one
CID 163526339
1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
CID 130484741
1,3-dicyclohexylpentan-1-one
CID 145376724
1-cyclohexyl-2-(2-methylpropoxy)ethanone
CID 104751697
3-amino-1-cyclohexylhexan-1-one
CID 116607761

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-methylbutan-1-one?
The IUPAC name of 1-cyclohexyl-3-methylbutan-1-one (CID 4144247) is 1-cyclohexyl-3-methylbutan-1-one.
What is the SMILES notation for 1-cyclohexyl-3-methylbutan-1-one?
The canonical SMILES for 1-cyclohexyl-3-methylbutan-1-one is CC(C)CC(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-methylbutan-1-one?
The InChIKey is NQUJMAMSZWHAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-methylbutan-1-one?
1-cyclohexyl-3-methylbutan-1-one has a molecular weight of 168.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methylbutan-1-one is sourced from PubChem (CID 4144247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).