(2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one

C10H16O2 — CID 10535118

IUPAC(2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one
SMILESCC/C(C)=C1/OC(C)(C)CC1=O
InChIInChI=1S/C10H16O2/c1-5-7(2)9-8(11)6-10(3,4)12-9/h5-6H2,1-4H3/b9-7+
InChIKeyWFLKGRHBDQFZSH-VQHVLOKHSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds1

About (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one

(2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one (PubChem CID 10535118) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one.

Molecular Properties

Compound Name(2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one
PubChem CID10535118
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one
SMILESCC/C(C)=C1/OC(C)(C)CC1=O
InChIInChI=1S/C10H16O2/c1-5-7(2)9-8(11)6-10(3,4)12-9/h5-6H2,1-4H3/b9-7+
InChIKeyWFLKGRHBDQFZSH-VQHVLOKHSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
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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Related Compounds

2,2,4,5-Tetramethylfuran-3(2H)-one
CID 12671962
3-Methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
CID 11229008
(2Z)-5,5-dimethyl-2-(2-oxopropylidene)oxolan-3-one
CID 59041572
2,2-Dimethyl-5-(2-methylpropylidene)oxolan-3-one
CID 70522555
4,4,5,5-Tetramethyl-2-propan-2-ylideneoxolan-3-one
CID 10583583
(2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one
CID 10703590
2-Cyclohexylidene-5,5-dimethyloxolan-3-one
CID 10726481
2-Cyclohexylidene-4,4,5,5-tetramethyloxolan-3-one
CID 10751521
5,5-Dimethyl-2-propan-2-ylideneoxolan-3-one
CID 10796963
2-Cyclopentylidene-5,5-dimethyloxolan-3-one
CID 10845091
5-tert-butyl-2,2,4-trimethyl-3(2H)-furanone
CID 13439540
6-ethyl-2,2,5-trimethyl-3H-pyran-4-one
CID 13611564

Frequently Asked Questions

What is the IUPAC name of (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one?
The IUPAC name of (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one (CID 10535118) is (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one.
What is the SMILES notation for (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one?
The canonical SMILES for (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one is CC/C(C)=C1/OC(C)(C)CC1=O.
What is the InChIKey of (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one?
The InChIKey is WFLKGRHBDQFZSH-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-7(2)9-8(11)6-10(3,4)12-9/h5-6H2,1-4H3/b9-7+.
What are the key properties of (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one?
(2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-butan-2-ylidene-5,5-dimethyloxolan-3-one is sourced from PubChem (CID 10535118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).