3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one

C12H20O2 — CID 12838002

IUPAC3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one
SMILESC=CC(O)C1C(=O)CCC1CCCC
InChIInChI=1S/C12H20O2/c1-3-5-6-9-7-8-11(14)12(9)10(13)4-2/h4,9-10,12-13H,2-3,5-8H2,1H3
InChIKeyVEVCJOCUHVWJHC-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.32
Rot. Bonds5

About 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one

3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one (PubChem CID 12838002) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one
PubChem CID12838002
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one
SMILESC=CC(O)C1C(=O)CCC1CCCC
InChIInChI=1S/C12H20O2/c1-3-5-6-9-7-8-11(14)12(9)10(13)4-2/h4,9-10,12-13H,2-3,5-8H2,1H3
InChIKeyVEVCJOCUHVWJHC-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one?
The IUPAC name of 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one (CID 12838002) is 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one.
What is the SMILES notation for 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one?
The canonical SMILES for 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one is C=CC(O)C1C(=O)CCC1CCCC.
What is the InChIKey of 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one?
The InChIKey is VEVCJOCUHVWJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-9-7-8-11(14)12(9)10(13)4-2/h4,9-10,12-13H,2-3,5-8H2,1H3.
What are the key properties of 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one?
3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(1-hydroxyprop-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 12838002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).