3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one

C11H16O2 — CID 14643738

IUPAC3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one
SMILESC=CC1(O)CC(CCCC)=CC1=O
InChIInChI=1S/C11H16O2/c1-3-5-6-9-7-10(12)11(13,4-2)8-9/h4,7,13H,2-3,5-6,8H2,1H3
InChIKeyKHIQNYGCHUSFIX-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.99
Rot. Bonds4

About 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one

3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one (PubChem CID 14643738) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one
PubChem CID14643738
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one
SMILESC=CC1(O)CC(CCCC)=CC1=O
InChIInChI=1S/C11H16O2/c1-3-5-6-9-7-10(12)11(13,4-2)8-9/h4,7,13H,2-3,5-6,8H2,1H3
InChIKeyKHIQNYGCHUSFIX-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxybisabola-1,10-dien-9-one
CID 14633004
3-Hydroxy-1,10-bisaboladien-9-one
CID 14633003
2-Cyclohexen-1-one, 6-hydroxy-3-methyl-6-(1-methylethenyl)-, (6S)-
CID 10820955
10-Hydroxy-2,6,10-trimethyldodeca-2,11-dien-4-one
CID 11368417
Flamvelutpenoid C
CID 57327792
Enokipodin F
CID 101560069
Verticinol A
CID 139585723
methyl 8-[(5R)-5-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopenten-1-yl]octanoate
CID 162848581
(6S)-6-hydroxy-3-(2-hydroxypropan-2-yl)-6-methylcyclohex-2-en-1-one
CID 162909242
(6R,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,11-dien-4-one
CID 162973832
(+)-euroticin I
CID 170990415
(-)-euroticin I
CID 170990416

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one?
The IUPAC name of 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one (CID 14643738) is 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one is C=CC1(O)CC(CCCC)=CC1=O.
What is the InChIKey of 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one?
The InChIKey is KHIQNYGCHUSFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-6-9-7-10(12)11(13,4-2)8-9/h4,7,13H,2-3,5-6,8H2,1H3.
What are the key properties of 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one?
3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 14643738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).