2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one

C13H24O2 — CID 114494702

IUPAC2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one
SMILESCC(C)C(C)(O)CC1CCCCCC1=O
InChIInChI=1S/C13H24O2/c1-10(2)13(3,15)9-11-7-5-4-6-8-12(11)14/h10-11,15H,4-9H2,1-3H3
InChIKeyOMPQBUCOUDEORS-UHFFFAOYSA-N
MW212.33 g/mol
LogP2.93
Rot. Bonds3

About 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one

2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one (PubChem CID 114494702) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one
PubChem CID114494702
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one
SMILESCC(C)C(C)(O)CC1CCCCCC1=O
InChIInChI=1S/C13H24O2/c1-10(2)13(3,15)9-11-7-5-4-6-8-12(11)14/h10-11,15H,4-9H2,1-3H3
InChIKeyOMPQBUCOUDEORS-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one
CID 79417135
2-(2-hydroxypropyl)cyclohexan-1-one
CID 15557851
dimethyl 2-methyl-2-[(2-oxocyclohexyl)methyl]propanedioate
CID 71331186
2-(hydroxymethyl)cycloheptan-1-one
CID 13140470
2-(3-methylbutyl)cyclohexan-1-one
CID 12840280
(2S)-2-(3-methylbutyl)cyclohexan-1-one
CID 101110174
2-(3,3-dimethyl-2-propan-2-yliminobutyl)cyclohexan-1-one
CID 10263565
2,3-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-ol
CID 63770918
2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one
CID 79416864
(2R)-2-[[(1R)-2-oxocyclohexyl]methyl]cyclohexan-1-one
CID 915648
2-(2,3-dimethylbut-2-enyl)cyclododecan-1-one
CID 71182369
2-(2-methylprop-2-enyl)cyclotridecan-1-one
CID 164771739

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one?
The IUPAC name of 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one (CID 114494702) is 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one.
What is the SMILES notation for 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one?
The canonical SMILES for 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one is CC(C)C(C)(O)CC1CCCCCC1=O.
What is the InChIKey of 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one?
The InChIKey is OMPQBUCOUDEORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-10(2)13(3,15)9-11-7-5-4-6-8-12(11)14/h10-11,15H,4-9H2,1-3H3.
What are the key properties of 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one?
2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one has a molecular weight of 212.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,3-dimethylbutyl)cycloheptan-1-one is sourced from PubChem (CID 114494702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).