4-benzyl-2-butyl-2-hydroxycyclopentan-1-one

C16H22O2 — CID 12861267

IUPAC4-benzyl-2-butyl-2-hydroxycyclopentan-1-one
SMILESCCCCC1(O)CC(Cc2ccccc2)CC1=O
InChIInChI=1S/C16H22O2/c1-2-3-9-16(18)12-14(11-15(16)17)10-13-7-5-4-6-8-13/h4-8,14,18H,2-3,9-12H2,1H3
InChIKeyFOWFMWFRMMWSDD-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.13
Rot. Bonds5

About 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one

4-benzyl-2-butyl-2-hydroxycyclopentan-1-one (PubChem CID 12861267) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one.

Molecular Properties

Compound Name4-benzyl-2-butyl-2-hydroxycyclopentan-1-one
PubChem CID12861267
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-benzyl-2-butyl-2-hydroxycyclopentan-1-one
SMILESCCCCC1(O)CC(Cc2ccccc2)CC1=O
InChIInChI=1S/C16H22O2/c1-2-3-9-16(18)12-14(11-15(16)17)10-13-7-5-4-6-8-13/h4-8,14,18H,2-3,9-12H2,1H3
InChIKeyFOWFMWFRMMWSDD-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-Hydroxy-4,6-dimethyl-7-phenylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 373542
Ktedonoketone
CID 145720702
4-Hydroxy-4-methyl-1-phenyl-3-pentanone
CID 868233
1-(1-Hydroxycyclohexyl)-2-phenylethanone
CID 4355202
Phenyl-2-hydroxy-2-propyl ketone
CID 18781619
2-Hydroxy-3-methyl-4-phenylcyclopent-2-en-1-one
CID 71379048
3-Hydroxy-3-methyl-4-phenylbutan-2-one
CID 13308253
3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 129233267
(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one
CID 143160779

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one?
The IUPAC name of 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one (CID 12861267) is 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one.
What is the SMILES notation for 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one?
The canonical SMILES for 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one is CCCCC1(O)CC(Cc2ccccc2)CC1=O.
What is the InChIKey of 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one?
The InChIKey is FOWFMWFRMMWSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-9-16(18)12-14(11-15(16)17)10-13-7-5-4-6-8-13/h4-8,14,18H,2-3,9-12H2,1H3.
What are the key properties of 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one?
4-benzyl-2-butyl-2-hydroxycyclopentan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-butyl-2-hydroxycyclopentan-1-one is sourced from PubChem (CID 12861267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).