4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one

C11H16O3 — CID 86573696

IUPAC4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1C(=O)OCC1CCC(C)=O
InChIInChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4,9-10H,5-7H2,1-2H3/b4-3+
InChIKeyFBBORDKUJLUZOI-ONEGZZNKSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds4

About 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one

4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one (PubChem CID 86573696) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one
PubChem CID86573696
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1C(=O)OCC1CCC(C)=O
InChIInChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4,9-10H,5-7H2,1-2H3/b4-3+
InChIKeyFBBORDKUJLUZOI-ONEGZZNKSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Cnidilide
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(3R,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 102292141
11Alpha,13-Dihydrotomentosin
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Cyclopent(d)oxecin-2,9-dione, 1,4,5,8,8a,10,11,11a-octahydro-, (6Z,8aR,11aR)-
CID 6443097
2-Cyclopentene-1-acetic acid, alpha-2-propen-1-yl-, ethyl ester
CID 21149607
Oxopelenolide a
CID 12304831
Jasmine ketolactone
CID 21134279
(3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one
CID 91694425
(3S,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 122181805
methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate
CID 122182498

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one?
The IUPAC name of 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one (CID 86573696) is 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one.
What is the SMILES notation for 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one?
The canonical SMILES for 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one is C/C=C/C1C(=O)OCC1CCC(C)=O.
What is the InChIKey of 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one?
The InChIKey is FBBORDKUJLUZOI-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4,9-10H,5-7H2,1-2H3/b4-3+.
What are the key properties of 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one?
4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutyl)-3-[(E)-prop-1-enyl]oxolan-2-one is sourced from PubChem (CID 86573696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).