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

C16H24O4 — CID 102431342

IUPACethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
SMILESCCCCCC=C=C[C@@]1(C)COC(=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C16H24O4/c1-4-6-7-8-9-10-11-16(3)12-20-15(18)13(16)14(17)19-5-2/h9,11,13H,4-8,12H2,1-3H3/t10?,13-,16-/m0/s1
InChIKeyDVISYUAWTUCKTK-WIXVZTRSSA-N
MW280.36 g/mol
LogP3.02
Rot. Bonds7

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

ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate (PubChem CID 102431342) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
PubChem CID102431342
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
SMILESCCCCCC=C=C[C@@]1(C)COC(=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C16H24O4/c1-4-6-7-8-9-10-11-16(3)12-20-15(18)13(16)14(17)19-5-2/h9,11,13H,4-8,12H2,1-3H3/t10?,13-,16-/m0/s1
InChIKeyDVISYUAWTUCKTK-WIXVZTRSSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate (CID 102431342) is ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate is CCCCCC=C=C[C@@]1(C)COC(=O)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The InChIKey is DVISYUAWTUCKTK-WIXVZTRSSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-7-8-9-10-11-16(3)12-20-15(18)13(16)14(17)19-5-2/h9,11,13H,4-8,12H2,1-3H3/t10?,13-,16-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
ethyl (3S,4R)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-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)-4-methyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 102431342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).