1-[3-(2-methylpropyl)cyclohexyl]ethanone

C12H22O — CID 107430523

IUPAC1-[3-(2-methylpropyl)cyclohexyl]ethanone
SMILESCC(=O)C1CCCC(CC(C)C)C1
InChIInChI=1S/C12H22O/c1-9(2)7-11-5-4-6-12(8-11)10(3)13/h9,11-12H,4-8H2,1-3H3
InChIKeyKRTWADSDWAITQO-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.43
Rot. Bonds3

About 1-[3-(2-methylpropyl)cyclohexyl]ethanone

1-[3-(2-methylpropyl)cyclohexyl]ethanone (PubChem CID 107430523) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)cyclohexyl]ethanone
PubChem CID107430523
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-[3-(2-methylpropyl)cyclohexyl]ethanone
SMILESCC(=O)C1CCCC(CC(C)C)C1
InChIInChI=1S/C12H22O/c1-9(2)7-11-5-4-6-12(8-11)10(3)13/h9,11-12H,4-8H2,1-3H3
InChIKeyKRTWADSDWAITQO-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S,3R)-3-propylcycloheptyl]ethanone
CID 165024764
(1S)-1-methyl-3-(2-methylpropyl)cyclohexane
CID 140722932
1-[3-(2-methylpropyl)cyclohexyl]azetidine-3-carboxylic acid
CID 107430456
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
cis-(1S,3S)-1-ethoxy-3-(2-methylpropyl)cyclohexane
CID 10261806
1-[3-(hydroxymethyl)cyclobutyl]ethanone
CID 158201402
1-(3-iodocyclohexyl)ethanone
CID 12564078
3-acetylcyclohexane-1-carbonyl iodide
CID 146549703
(3-aminocyclohexyl)-[3-(2-methylpropyl)piperidin-1-yl]methanone
CID 119807817
2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159402972
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
methane;2-methylpropylcyclopentane
CID 161254337

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)cyclohexyl]ethanone?
The IUPAC name of 1-[3-(2-methylpropyl)cyclohexyl]ethanone (CID 107430523) is 1-[3-(2-methylpropyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[3-(2-methylpropyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[3-(2-methylpropyl)cyclohexyl]ethanone is CC(=O)C1CCCC(CC(C)C)C1.
What is the InChIKey of 1-[3-(2-methylpropyl)cyclohexyl]ethanone?
The InChIKey is KRTWADSDWAITQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-9(2)7-11-5-4-6-12(8-11)10(3)13/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 1-[3-(2-methylpropyl)cyclohexyl]ethanone?
1-[3-(2-methylpropyl)cyclohexyl]ethanone has a molecular weight of 182.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)cyclohexyl]ethanone is sourced from PubChem (CID 107430523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).