1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone

C16H28O2 — CID 71214403

IUPAC1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(C2CCC(CO)C(C)C2)CC1
InChIInChI=1S/C16H28O2/c1-11-9-15(7-8-16(11)10-17)14-5-3-13(4-6-14)12(2)18/h11,13-17H,3-10H2,1-2H3
InChIKeyVWHHMSQDRAYRHQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.43
Rot. Bonds3

About 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone

1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone (PubChem CID 71214403) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone
PubChem CID71214403
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(C2CCC(CO)C(C)C2)CC1
InChIInChI=1S/C16H28O2/c1-11-9-15(7-8-16(11)10-17)14-5-3-13(4-6-14)12(2)18/h11,13-17H,3-10H2,1-2H3
InChIKeyVWHHMSQDRAYRHQ-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-2-methylcyclopropyl]methanol
CID 7869082
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
1-[4-[(2R,4aR,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexyl]ethanone
CID 171478133
4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
ethane;1-[4-(hydroxymethyl)cyclohexyl]ethanone;methoxymethane
CID 144882385
cis-(1S,4R)-3-fluoro-4-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 140907169
1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one
CID 70870211
1-[3-(hydroxymethyl)cyclobutyl]ethanone
CID 158201402
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
[(1R,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanol
CID 130848342
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
1-(4-methylsulfanylcyclohexyl)ethanone
CID 134374203

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone (CID 71214403) is 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone is CC(=O)C1CCC(C2CCC(CO)C(C)C2)CC1.
What is the InChIKey of 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone?
The InChIKey is VWHHMSQDRAYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-11-9-15(7-8-16(11)10-17)14-5-3-13(4-6-14)12(2)18/h11,13-17H,3-10H2,1-2H3.
What are the key properties of 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone?
1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone has a molecular weight of 252.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexyl]ethanone is sourced from PubChem (CID 71214403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).