prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate

C15H22O6 — CID 13139220

IUPACprop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate
SMILESC=CCOC(=O)CC(=O)CCC/C=C/COC(=O)OCC
InChIInChI=1S/C15H22O6/c1-3-10-20-14(17)12-13(16)9-7-5-6-8-11-21-15(18)19-4-2/h3,6,8H,1,4-5,7,9-12H2,2H3/b8-6+
InChIKeyIEQFRQLAHZXPOR-SOFGYWHQSA-N
MW298.34 g/mol
LogP2.57
Rot. Bonds11

About prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate

prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate (PubChem CID 13139220) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate
PubChem CID13139220
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Nameprop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate
SMILESC=CCOC(=O)CC(=O)CCC/C=C/COC(=O)OCC
InChIInChI=1S/C15H22O6/c1-3-10-20-14(17)12-13(16)9-7-5-6-8-11-21-15(18)19-4-2/h3,6,8H,1,4-5,7,9-12H2,2H3/b8-6+
InChIKeyIEQFRQLAHZXPOR-SOFGYWHQSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate?
The IUPAC name of prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate (CID 13139220) is prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate.
What is the SMILES notation for prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate?
The canonical SMILES for prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate is C=CCOC(=O)CC(=O)CCC/C=C/COC(=O)OCC.
What is the InChIKey of prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate?
The InChIKey is IEQFRQLAHZXPOR-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-10-20-14(17)12-13(16)9-7-5-6-8-11-21-15(18)19-4-2/h3,6,8H,1,4-5,7,9-12H2,2H3/b8-6+.
What are the key properties of prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate?
prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate has a molecular weight of 298.34 g/mol, XLogP of 2.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate is sourced from PubChem (CID 13139220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).