ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate

C17H26O4 — CID 102431345

IUPACethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
SMILESCCCCCC=C=C[C@@H]1[C@@H](C(=O)OCC)C(=O)OC1(C)C
InChIInChI=1S/C17H26O4/c1-5-7-8-9-10-11-12-13-14(15(18)20-6-2)16(19)21-17(13,3)4/h10,12-14H,5-9H2,1-4H3/t11?,13-,14+/m1/s1
InChIKeyLQSYPJLMTCJMCB-WLPIGLKUSA-N
MW294.39 g/mol
LogP3.41
Rot. Bonds7

About ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate

ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate (PubChem CID 102431345) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
PubChem CID102431345
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
SMILESCCCCCC=C=C[C@@H]1[C@@H](C(=O)OCC)C(=O)OC1(C)C
InChIInChI=1S/C17H26O4/c1-5-7-8-9-10-11-12-13-14(15(18)20-6-2)16(19)21-17(13,3)4/h10,12-14H,5-9H2,1-4H3/t11?,13-,14+/m1/s1
InChIKeyLQSYPJLMTCJMCB-WLPIGLKUSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.41
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)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate (CID 102431345) is ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate is CCCCCC=C=C[C@@H]1[C@@H](C(=O)OCC)C(=O)OC1(C)C.
What is the InChIKey of ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
The InChIKey is LQSYPJLMTCJMCB-WLPIGLKUSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-7-8-9-10-11-12-13-14(15(18)20-6-2)16(19)21-17(13,3)4/h10,12-14H,5-9H2,1-4H3/t11?,13-,14+/m1/s1.
What are the key properties of ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate?
ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-5,5-dimethyl-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 102431345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).