5-ethyl-3-heptan-3-ylideneoxolan-2-one

C13H22O2 — CID 57290346

IUPAC5-ethyl-3-heptan-3-ylideneoxolan-2-one
SMILESCCCCC(CC)=C1CC(CC)OC1=O
InChIInChI=1S/C13H22O2/c1-4-7-8-10(5-2)12-9-11(6-3)15-13(12)14/h11H,4-9H2,1-3H3
InChIKeyOFYVGHPULYDGHY-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds5

About 5-ethyl-3-heptan-3-ylideneoxolan-2-one

5-ethyl-3-heptan-3-ylideneoxolan-2-one (PubChem CID 57290346) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-ethyl-3-heptan-3-ylideneoxolan-2-one.

Molecular Properties

Compound Name5-ethyl-3-heptan-3-ylideneoxolan-2-one
PubChem CID57290346
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-ethyl-3-heptan-3-ylideneoxolan-2-one
SMILESCCCCC(CC)=C1CC(CC)OC1=O
InChIInChI=1S/C13H22O2/c1-4-7-8-10(5-2)12-9-11(6-3)15-13(12)14/h11H,4-9H2,1-3H3
InChIKeyOFYVGHPULYDGHY-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
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

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
Dihydrobovolide, (+-)-
CID 13192443
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
(3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one
CID 142746549
Pestalafuranone C
CID 139585320
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 10359306
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
3-methyl-2-(3-oxobutyl)-2H-furan-5-one
CID 86168064

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-heptan-3-ylideneoxolan-2-one?
The IUPAC name of 5-ethyl-3-heptan-3-ylideneoxolan-2-one (CID 57290346) is 5-ethyl-3-heptan-3-ylideneoxolan-2-one.
What is the SMILES notation for 5-ethyl-3-heptan-3-ylideneoxolan-2-one?
The canonical SMILES for 5-ethyl-3-heptan-3-ylideneoxolan-2-one is CCCCC(CC)=C1CC(CC)OC1=O.
What is the InChIKey of 5-ethyl-3-heptan-3-ylideneoxolan-2-one?
The InChIKey is OFYVGHPULYDGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-7-8-10(5-2)12-9-11(6-3)15-13(12)14/h11H,4-9H2,1-3H3.
What are the key properties of 5-ethyl-3-heptan-3-ylideneoxolan-2-one?
5-ethyl-3-heptan-3-ylideneoxolan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-heptan-3-ylideneoxolan-2-one is sourced from PubChem (CID 57290346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).