1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate

C15H23NO4 — CID 102283525

IUPAC1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate
SMILESCCCCC/C=C(/CC(C#N)C(=O)OC)C(=O)OCC
InChIInChI=1S/C15H23NO4/c1-4-6-7-8-9-12(15(18)20-5-2)10-13(11-16)14(17)19-3/h9,13H,4-8,10H2,1-3H3/b12-9-
InChIKeyGESABUQFCLGCRZ-XFXZXTDPSA-N
MW281.35 g/mol
LogP2.76
Rot. Bonds9

About 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate

1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate (PubChem CID 102283525) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate
PubChem CID102283525
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate
SMILESCCCCC/C=C(/CC(C#N)C(=O)OC)C(=O)OCC
InChIInChI=1S/C15H23NO4/c1-4-6-7-8-9-12(15(18)20-5-2)10-13(11-16)14(17)19-3/h9,13H,4-8,10H2,1-3H3/b12-9-
InChIKeyGESABUQFCLGCRZ-XFXZXTDPSA-N
XLogP2.76
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (2E)-2-heptylidene-4-methylpentanedioate
CID 15370227
diethyl 2-acetyl-4-heptylidenepentanedioate
CID 71411269
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
ethyl (Z)-2-(1-hydroxyethyl)oct-2-enoate
CID 56650479
methyl 2-cyanohept-6-enoate
CID 15363749
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
methyl (E)-2-ethyldec-2-enoate
CID 25232141
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359
prop-2-enyl 2-cyanodecanoate
CID 14468567

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate (CID 102283525) is 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate is CCCCC/C=C(/CC(C#N)C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate?
The InChIKey is GESABUQFCLGCRZ-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-6-7-8-9-12(15(18)20-5-2)10-13(11-16)14(17)19-3/h9,13H,4-8,10H2,1-3H3/b12-9-.
What are the key properties of 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate?
1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate has a molecular weight of 281.35 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2Z)-4-cyano-2-hexylidenepentanedioate is sourced from PubChem (CID 102283525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).