4,5,5-trimethyloxolan-2-one

C7H12O2 — CID 11159336

IUPAC4,5,5-trimethyloxolan-2-one
SMILESCC1CC(=O)OC1(C)C
InChIInChI=1S/C7H12O2/c1-5-4-6(8)9-7(5,2)3/h5H,4H2,1-3H3
InChIKeyWLRGENJWPWBOMS-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.35
Rot. Bonds

About 4,5,5-trimethyloxolan-2-one

4,5,5-trimethyloxolan-2-one (PubChem CID 11159336) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4,5,5-trimethyloxolan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyloxolan-2-one
PubChem CID11159336
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4,5,5-trimethyloxolan-2-one
SMILESCC1CC(=O)OC1(C)C
InChIInChI=1S/C7H12O2/c1-5-4-6(8)9-7(5,2)3/h5H,4H2,1-3H3
InChIKeyWLRGENJWPWBOMS-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dihydro-3,5-dimethyl-2(3H)-furanone
CID 21227
2(3H)-Furanone, 3-ethyldihydro-5,5-dimethyl-
CID 12393270
Iso-caprolactone
CID 18398
5-Ethyl-5-methyloxolan-2-one
CID 567124
(4S,5S)-4,5-dimethyldihydro-2(3H)-furanone
CID 11274985
Dihydro-4,5-dimethyl-2(3H)-furanone
CID 248934
2(3H)-Furanone, dihydro-3,5-dimethyl-, cis-
CID 12216757
3-Ethyldihydro-5-methyl-2(3H)-furanone
CID 29716
2(3H)-Furanone, dihydro-3-isopropyl-5-methyl-
CID 29717
3,5,5-Trimethyloxolan-2-one
CID 13000821
4-Isopropyldihydrofuran-2(3H)-one
CID 10997052
2-Isopropyl-gamma-butyrolactone
CID 13164942

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyloxolan-2-one?
The IUPAC name of 4,5,5-trimethyloxolan-2-one (CID 11159336) is 4,5,5-trimethyloxolan-2-one.
What is the SMILES notation for 4,5,5-trimethyloxolan-2-one?
The canonical SMILES for 4,5,5-trimethyloxolan-2-one is CC1CC(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyloxolan-2-one?
The InChIKey is WLRGENJWPWBOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-4-6(8)9-7(5,2)3/h5H,4H2,1-3H3.
What are the key properties of 4,5,5-trimethyloxolan-2-one?
4,5,5-trimethyloxolan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyloxolan-2-one is sourced from PubChem (CID 11159336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).