5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one

C12H18O2 — CID 145077120

IUPAC5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one
SMILESC=C1CC(C/C(C)=C/C(C)C)OC1=O
InChIInChI=1S/C12H18O2/c1-8(2)5-9(3)6-11-7-10(4)12(13)14-11/h5,8,11H,4,6-7H2,1-3H3/b9-5+
InChIKeyNZBQSKAOAMITIV-WEVVVXLNSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one

5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one (PubChem CID 145077120) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one
PubChem CID145077120
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one
SMILESC=C1CC(C/C(C)=C/C(C)C)OC1=O
InChIInChI=1S/C12H18O2/c1-8(2)5-9(3)6-11-7-10(4)12(13)14-11/h5,8,11H,4,6-7H2,1-3H3/b9-5+
InChIKeyNZBQSKAOAMITIV-WEVVVXLNSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one?
The IUPAC name of 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one (CID 145077120) is 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one?
The canonical SMILES for 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one is C=C1CC(C/C(C)=C/C(C)C)OC1=O.
What is the InChIKey of 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one?
The InChIKey is NZBQSKAOAMITIV-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)5-9(3)6-11-7-10(4)12(13)14-11/h5,8,11H,4,6-7H2,1-3H3/b9-5+.
What are the key properties of 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one?
5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2,4-dimethylpent-2-enyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 145077120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).