4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one

C10H16O2 — CID 131247454

IUPAC4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one
SMILESC/C=C/CC1COC(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-4-5-6-8-7-12-10(2,3)9(8)11/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyFEPQPIWLFCCCHC-SNAWJCMRSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds2

About 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one

4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one (PubChem CID 131247454) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one
PubChem CID131247454
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one
SMILESC/C=C/CC1COC(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-4-5-6-8-7-12-10(2,3)9(8)11/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyFEPQPIWLFCCCHC-SNAWJCMRSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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

2,5-Dimethyl-4-prop-2-enyloxolan-3-one
CID 145998032
2,5-Dimethyl-4,4-bis(prop-2-enyl)oxolan-3-one
CID 145998033
1-Cyclopent-3-en-1-yl-2-methoxyethanone
CID 54555995
(6Z,10Z)-2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one
CID 70008807
2-Methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one
CID 70008810
2,2-Dimethyl-5-(2-methylpropylidene)oxolan-3-one
CID 70522555
1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 134605677
1-[(4S,5S)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 134605678
5-[(E)-but-2-enyl]-5-methyloxolan-3-one
CID 13541536
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]butan-2-one
CID 62039566
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]pentan-2-one
CID 62044489
3-Methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one
CID 79395499

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one?
The IUPAC name of 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one (CID 131247454) is 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one.
What is the SMILES notation for 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one?
The canonical SMILES for 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one is C/C=C/CC1COC(C)(C)C1=O.
What is the InChIKey of 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one?
The InChIKey is FEPQPIWLFCCCHC-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-8-7-12-10(2,3)9(8)11/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one?
4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-2,2-dimethyloxolan-3-one is sourced from PubChem (CID 131247454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).