ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate

C15H22O4 — CID 102431339

IUPACethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
SMILESCCCCCC=C=C[C@H]1COC(=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C15H22O4/c1-3-5-6-7-8-9-10-12-11-19-15(17)13(12)14(16)18-4-2/h8,10,12-13H,3-7,11H2,1-2H3/t9?,12-,13-/m0/s1
InChIKeyNDBDOWHAGMVJIW-AXRFISIWSA-N
MW266.34 g/mol
LogP2.63
Rot. Bonds7

About ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate

ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate (PubChem CID 102431339) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
PubChem CID102431339
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
SMILESCCCCCC=C=C[C@H]1COC(=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C15H22O4/c1-3-5-6-7-8-9-10-12-11-19-15(17)13(12)14(16)18-4-2/h8,10,12-13H,3-7,11H2,1-2H3/t9?,12-,13-/m0/s1
InChIKeyNDBDOWHAGMVJIW-AXRFISIWSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate
CID 102431340
ethyl (3S,4S)-4-nona-2,3-dien-2-yl-2-oxooxolane-3-carboxylate
CID 102431341
ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
CID 102431345
beta-(1-Ethoxyvinyl)-alpha-ethoxycarbonyl-gamma-butyrolactone
CID 129870837
methyl (3S,4R)-4-ethenyl-2-oxooxolane-3-carboxylate
CID 135010058
Diethyl (penta-3,4-dien-2-yl)propanedioate
CID 12814265
Ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate
CID 14492019
Methyl 4-ethenyl-2-oxooxolane-3-carboxylate
CID 71442021
methyl (4S)-4-ethenyl-2-oxooxolane-3-carboxylate
CID 101054705
Dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate
CID 101057484
Diethyl 2-nona-2,3-dienylpropanedioate
CID 102302827
dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate
CID 102310180

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate (CID 102431339) is ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate is CCCCCC=C=C[C@H]1COC(=O)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The InChIKey is NDBDOWHAGMVJIW-AXRFISIWSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-5-6-7-8-9-10-12-11-19-15(17)13(12)14(16)18-4-2/h8,10,12-13H,3-7,11H2,1-2H3/t9?,12-,13-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 102431339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).