3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one

C10H16O2 — CID 548011

IUPAC3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one
SMILESCC(C)(O)CC1=CC(=O)CCC1
InChIInChI=1S/C10H16O2/c1-10(2,12)7-8-4-3-5-9(11)6-8/h6,12H,3-5,7H2,1-2H3
InChIKeySRBQVOCXOKYAKG-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds2

About 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one

3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one (PubChem CID 548011) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one
PubChem CID548011
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one
SMILESCC(C)(O)CC1=CC(=O)CCC1
InChIInChI=1S/C10H16O2/c1-10(2,12)7-8-4-3-5-9(11)6-8/h6,12H,3-5,7H2,1-2H3
InChIKeySRBQVOCXOKYAKG-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(+)-Hernandulcin
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gamma-Tocopheryl quinone
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beta-Tocopheryl quinone
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Vce-003
CID 53377584
6-(2-Hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one
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gamma-Tocopherylquinone
CID 58488759
3-Hydroxybisabola-1,10-dien-9-one
CID 14633004
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 49765076
Litseagermacrane
CID 10060039
3-Hexyl-2-hydroxy-6-pentylbenzoquinone
CID 11507398
(4S)-4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one
CID 21580967

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one (CID 548011) is 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one is CC(C)(O)CC1=CC(=O)CCC1.
What is the InChIKey of 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one?
The InChIKey is SRBQVOCXOKYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2,12)7-8-4-3-5-9(11)6-8/h6,12H,3-5,7H2,1-2H3.
What are the key properties of 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one?
3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 548011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).