3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one

C12H20O3 — CID 135037839

IUPAC3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one
SMILESCC(=O)C1CC(C)(CC(C)(C)C)OC1=O
InChIInChI=1S/C12H20O3/c1-8(13)9-6-12(5,15-10(9)14)7-11(2,3)4/h9H,6-7H2,1-5H3
InChIKeySVPDKLQRIBQWCX-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.33
Rot. Bonds2

About 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one

3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one (PubChem CID 135037839) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one
PubChem CID135037839
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one
SMILESCC(=O)C1CC(C)(CC(C)(C)C)OC1=O
InChIInChI=1S/C12H20O3/c1-8(13)9-6-12(5,15-10(9)14)7-11(2,3)4/h9H,6-7H2,1-5H3
InChIKeySVPDKLQRIBQWCX-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dihydrojasmone lactone
CID 285097
Ethyl 2-acetyloctanoate
CID 121790
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Ethyl 2-acetylnonanoate
CID 98975
Salinilactone G
CID 156582710
Ethyl 2-acetyldecanoate
CID 91163
Dihydro-5-methyl-5-pentylfuran-2(3H)-one
CID 103702
Salinilactone C
CID 139591555
Salinilactone H
CID 156582711
Rumphellaone A
CID 49850828
3,3-Dimethyl-2-oxaspiro[4.5]decan-1-one
CID 2802933

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one?
The IUPAC name of 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one (CID 135037839) is 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one.
What is the SMILES notation for 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one?
The canonical SMILES for 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one is CC(=O)C1CC(C)(CC(C)(C)C)OC1=O.
What is the InChIKey of 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one?
The InChIKey is SVPDKLQRIBQWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(13)9-6-12(5,15-10(9)14)7-11(2,3)4/h9H,6-7H2,1-5H3.
What are the key properties of 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one?
3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one is sourced from PubChem (CID 135037839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).