3-acetyl-3-methyl-4-methylideneoxolan-2-one

C8H10O3 — CID 71436114

IUPAC3-acetyl-3-methyl-4-methylideneoxolan-2-one
SMILESC=C1COC(=O)C1(C)C(C)=O
InChIInChI=1S/C8H10O3/c1-5-4-11-7(10)8(5,3)6(2)9/h1,4H2,2-3H3
InChIKeyYIKFPIRLKVGLQC-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds1

About 3-acetyl-3-methyl-4-methylideneoxolan-2-one

3-acetyl-3-methyl-4-methylideneoxolan-2-one (PubChem CID 71436114) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-acetyl-3-methyl-4-methylideneoxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-methyl-4-methylideneoxolan-2-one
PubChem CID71436114
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-acetyl-3-methyl-4-methylideneoxolan-2-one
SMILESC=C1COC(=O)C1(C)C(C)=O
InChIInChI=1S/C8H10O3/c1-5-4-11-7(10)8(5,3)6(2)9/h1,4H2,2-3H3
InChIKeyYIKFPIRLKVGLQC-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-methyl-4-methylideneoxolane-3,3-dicarboxylate
CID 134981048
3-Methyl-4-methylidene-3-propanoyloxolan-2-one
CID 86219808
2-Oxo-3-prop-1-en-2-yloxolane-3-carbaldehyde
CID 88674628
3-Acetyl-3-allyl-dihydro-furan-2-one
CID 11355697
3-(Methoxymethyl)-4-methylidene-3-prop-2-enyloxolan-2-one
CID 13428036
1-(4-Methylideneoxolan-3-yl)ethanone
CID 13811405
3-Acetyl-3-(2-methylprop-2-enyl)oxolan-2-one
CID 14508129
diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate
CID 15442038
3,3-Diethyl-4-methylideneoxolan-2-one
CID 24974057
(3S)-3-acetyl-3-methyl-4-methylideneoxolan-2-one
CID 45085984
(3R)-3-acetyl-3-methyl-4-methylideneoxolan-2-one
CID 45085985
(3R)-3-acetyl-3-prop-2-enyloxolan-2-one
CID 45086454

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-methyl-4-methylideneoxolan-2-one?
The IUPAC name of 3-acetyl-3-methyl-4-methylideneoxolan-2-one (CID 71436114) is 3-acetyl-3-methyl-4-methylideneoxolan-2-one.
What is the SMILES notation for 3-acetyl-3-methyl-4-methylideneoxolan-2-one?
The canonical SMILES for 3-acetyl-3-methyl-4-methylideneoxolan-2-one is C=C1COC(=O)C1(C)C(C)=O.
What is the InChIKey of 3-acetyl-3-methyl-4-methylideneoxolan-2-one?
The InChIKey is YIKFPIRLKVGLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-4-11-7(10)8(5,3)6(2)9/h1,4H2,2-3H3.
What are the key properties of 3-acetyl-3-methyl-4-methylideneoxolan-2-one?
3-acetyl-3-methyl-4-methylideneoxolan-2-one has a molecular weight of 154.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-methyl-4-methylideneoxolan-2-one is sourced from PubChem (CID 71436114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).