3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one

C10H14O3 — CID 14508129

IUPAC3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one
SMILESC=C(C)CC1(C(C)=O)CCOC1=O
InChIInChI=1S/C10H14O3/c1-7(2)6-10(8(3)11)4-5-13-9(10)12/h1,4-6H2,2-3H3
InChIKeyRILOUKGZHOAERR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds3

About 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one

3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one (PubChem CID 14508129) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one
PubChem CID14508129
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one
SMILESC=C(C)CC1(C(C)=O)CCOC1=O
InChIInChI=1S/C10H14O3/c1-7(2)6-10(8(3)11)4-5-13-9(10)12/h1,4-6H2,2-3H3
InChIKeyRILOUKGZHOAERR-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
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

4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
Ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate
CID 139257233
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
Ethyl 2-acetyl-2-fluoro-4-methylpent-4-enoate
CID 15372208
Tert-butyl 4,4,5-trimethyl-3-oxohex-5-enoate
CID 10398798
Ethyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 13063373
Ethyl 2-acetyl-2-methylhex-5-enoate
CID 14042237
3-Acetyl-3-but-3-enyloxolan-2-one
CID 14491865
Ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate
CID 101472926
methyl (1R)-1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 129384466
Ethyl 5-methyl-3-(2-methylprop-2-en-1-yl)-2-oxo-oxolane-3-carboxylate
CID 129758983
Ethyl 5,5-dimethyl-3-(2-methylprop-2-en-1-yl)-2-oxooxolane-3-carboxylate
CID 129759101

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one?
The IUPAC name of 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one (CID 14508129) is 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one?
The canonical SMILES for 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one is C=C(C)CC1(C(C)=O)CCOC1=O.
What is the InChIKey of 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one?
The InChIKey is RILOUKGZHOAERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)6-10(8(3)11)4-5-13-9(10)12/h1,4-6H2,2-3H3.
What are the key properties of 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one?
3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(2-methylprop-2-enyl)oxolan-2-one is sourced from PubChem (CID 14508129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).