ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate

C16H24O4 — CID 102431340

IUPACethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate
SMILESCCCC(=C=C[C@H]1COC(=O)[C@@H]1C(=O)OCC)CCC
InChIInChI=1S/C16H24O4/c1-4-7-12(8-5-2)9-10-13-11-20-16(18)14(13)15(17)19-6-3/h10,13-14H,4-8,11H2,1-3H3/t13-,14-/m0/s1
InChIKeySRVAMYHDGBHPFC-KBPBESRZSA-N
MW280.36 g/mol
LogP3.02
Rot. Bonds7

About ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate

ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate (PubChem CID 102431340) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate
PubChem CID102431340
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate
SMILESCCCC(=C=C[C@H]1COC(=O)[C@@H]1C(=O)OCC)CCC
InChIInChI=1S/C16H24O4/c1-4-7-12(8-5-2)9-10-13-11-20-16(18)14(13)15(17)19-6-3/h10,13-14H,4-8,11H2,1-3H3/t13-,14-/m0/s1
InChIKeySRVAMYHDGBHPFC-KBPBESRZSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
CID 102431339
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
methyl (3S,4R)-4-ethenyl-2-oxooxolane-3-carboxylate
CID 135010058
Methyl 4-ethenyl-2-oxooxolane-3-carboxylate
CID 71442021
methyl (4S)-4-ethenyl-2-oxooxolane-3-carboxylate
CID 101054705
dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate
CID 102310180
ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
CID 102431342

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate (CID 102431340) is ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate is CCCC(=C=C[C@H]1COC(=O)[C@@H]1C(=O)OCC)CCC.
What is the InChIKey of ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate?
The InChIKey is SRVAMYHDGBHPFC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-7-12(8-5-2)9-10-13-11-20-16(18)14(13)15(17)19-6-3/h10,13-14H,4-8,11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate?
ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate is sourced from PubChem (CID 102431340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).