1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one

C13H20O2 — CID 91750813

IUPAC1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one
SMILESC/C=C/C=C1/OC(CC(C)=O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-7-12-13(3,4)9-11(15-12)8-10(2)14/h5-7,11H,8-9H2,1-4H3/b6-5+,12-7+
InChIKeySUQDFKVIGVYZSR-DVIJZSFDSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one

1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one (PubChem CID 91750813) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one
PubChem CID91750813
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one
SMILESC/C=C/C=C1/OC(CC(C)=O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-7-12-13(3,4)9-11(15-12)8-10(2)14/h5-7,11H,8-9H2,1-4H3/b6-5+,12-7+
InChIKeySUQDFKVIGVYZSR-DVIJZSFDSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one?
The IUPAC name of 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one (CID 91750813) is 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one?
The canonical SMILES for 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one is C/C=C/C=C1/OC(CC(C)=O)CC1(C)C.
What is the InChIKey of 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one?
The InChIKey is SUQDFKVIGVYZSR-DVIJZSFDSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-7-12-13(3,4)9-11(15-12)8-10(2)14/h5-7,11H,8-9H2,1-4H3/b6-5+,12-7+.
What are the key properties of 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one?
1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-5-[(E)-but-2-enylidene]-4,4-dimethyloxolan-2-yl]propan-2-one is sourced from PubChem (CID 91750813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).