2-(hydroxymethyl)-2-methylcycloheptan-1-one

C9H16O2 — CID 11240623

IUPAC2-(hydroxymethyl)-2-methylcycloheptan-1-one
SMILESCC1(CO)CCCCCC1=O
InChIInChI=1S/C9H16O2/c1-9(7-10)6-4-2-3-5-8(9)11/h10H,2-7H2,1H3
InChIKeyRQBJGJJNTSZFIL-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.52
Rot. Bonds1

About 2-(hydroxymethyl)-2-methylcycloheptan-1-one

2-(hydroxymethyl)-2-methylcycloheptan-1-one (PubChem CID 11240623) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylcycloheptan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylcycloheptan-1-one
PubChem CID11240623
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-(hydroxymethyl)-2-methylcycloheptan-1-one
SMILESCC1(CO)CCCCCC1=O
InChIInChI=1S/C9H16O2/c1-9(7-10)6-4-2-3-5-8(9)11/h10H,2-7H2,1H3
InChIKeyRQBJGJJNTSZFIL-UHFFFAOYSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-2-methylcyclohexan-1-one;hydrochloride
CID 105437255
2-[(dimethylamino)methyl]-2-methylcyclohexan-1-one
CID 13308219
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
2-but-2-ynyl-2-methylcyclohexan-1-one
CID 13308710
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile
CID 130029731
spiro[5.6]dodecane-5,12-dione
CID 534624
spiro[13.14]octacosan-28-one
CID 12738452
6-hydroxy-2-(hydroxymethyl)-2-methylcyclohexan-1-one
CID 10583057

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylcycloheptan-1-one?
The IUPAC name of 2-(hydroxymethyl)-2-methylcycloheptan-1-one (CID 11240623) is 2-(hydroxymethyl)-2-methylcycloheptan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylcycloheptan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-2-methylcycloheptan-1-one is CC1(CO)CCCCCC1=O.
What is the InChIKey of 2-(hydroxymethyl)-2-methylcycloheptan-1-one?
The InChIKey is RQBJGJJNTSZFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(7-10)6-4-2-3-5-8(9)11/h10H,2-7H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-methylcycloheptan-1-one?
2-(hydroxymethyl)-2-methylcycloheptan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylcycloheptan-1-one is sourced from PubChem (CID 11240623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).