5-methyl-3,4-dimethylideneoxolan-2-one

C7H8O2 — CID 88883249

IUPAC5-methyl-3,4-dimethylideneoxolan-2-one
SMILESC=C1C(=C)C(C)OC1=O
InChIInChI=1S/C7H8O2/c1-4-5(2)7(8)9-6(4)3/h6H,1-2H2,3H3
InChIKeyNTGQFDKFCDCLNZ-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.04
Rot. Bonds

About 5-methyl-3,4-dimethylideneoxolan-2-one

5-methyl-3,4-dimethylideneoxolan-2-one (PubChem CID 88883249) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 5-methyl-3,4-dimethylideneoxolan-2-one.

Molecular Properties

Compound Name5-methyl-3,4-dimethylideneoxolan-2-one
PubChem CID88883249
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name5-methyl-3,4-dimethylideneoxolan-2-one
SMILESC=C1C(=C)C(C)OC1=O
InChIInChI=1S/C7H8O2/c1-4-5(2)7(8)9-6(4)3/h6H,1-2H2,3H3
InChIKeyNTGQFDKFCDCLNZ-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4-dimethylideneoxolan-2-one?
The IUPAC name of 5-methyl-3,4-dimethylideneoxolan-2-one (CID 88883249) is 5-methyl-3,4-dimethylideneoxolan-2-one.
What is the SMILES notation for 5-methyl-3,4-dimethylideneoxolan-2-one?
The canonical SMILES for 5-methyl-3,4-dimethylideneoxolan-2-one is C=C1C(=C)C(C)OC1=O.
What is the InChIKey of 5-methyl-3,4-dimethylideneoxolan-2-one?
The InChIKey is NTGQFDKFCDCLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-4-5(2)7(8)9-6(4)3/h6H,1-2H2,3H3.
What are the key properties of 5-methyl-3,4-dimethylideneoxolan-2-one?
5-methyl-3,4-dimethylideneoxolan-2-one has a molecular weight of 124.14 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-dimethylideneoxolan-2-one is sourced from PubChem (CID 88883249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).