3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one

C11H18O2 — CID 529919

IUPAC3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one
SMILESC=CC1(C)CCC(C(C)C(C)=O)O1
InChIInChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3
InChIKeyRNEVZQGFNUZDJC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds3

About 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one

3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one (PubChem CID 529919) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one
PubChem CID529919
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one
SMILESC=CC1(C)CCC(C(C)C(C)=O)O1
InChIInChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3
InChIKeyRNEVZQGFNUZDJC-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoic acid
CID 131221986
(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one
CID 91727820
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one
CID 102441802
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
(E,2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 163189246
(2S)-2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propanal
CID 90477447
2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
CID 78410102
(2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-1-ol
CID 162923110
2-(5-ethenyl-5-methyloxolan-2-yl)-3-hydroxypropanoic acid
CID 44566293
1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol
CID 163035197
(5S)-5-ethenyl-5-methyloxolan-2-ol
CID 15241028

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one?
The IUPAC name of 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one (CID 529919) is 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one.
What is the SMILES notation for 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one?
The canonical SMILES for 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one is C=CC1(C)CCC(C(C)C(C)=O)O1.
What is the InChIKey of 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one?
The InChIKey is RNEVZQGFNUZDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3.
What are the key properties of 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one?
3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one is sourced from PubChem (CID 529919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).