Ethyl 2-cyano-2-pent-4-enylhept-6-enoate

C15H23NO2 — CID 11831822

IUPACethyl 2-cyano-2-pent-4-enylhept-6-enoate
SMILESCCOC(=O)C(CCCC=C)(CCCC=C)C#N
InChIInChI=1S/C15H23NO2/c1-4-7-9-11-15(13-16,12-10-8-5-2)14(17)18-6-3/h4-5H,1-2,6-12H2,3H3
InChIKeyLQOLMMWQLQEVRX-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.20
Rot. Bonds11

About Ethyl 2-cyano-2-pent-4-enylhept-6-enoate

Ethyl 2-cyano-2-pent-4-enylhept-6-enoate (PubChem CID 11831822) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-cyano-2-pent-4-enylhept-6-enoate.

Molecular Properties

Compound NameEthyl 2-cyano-2-pent-4-enylhept-6-enoate
PubChem CID11831822
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-cyano-2-pent-4-enylhept-6-enoate
SMILESCCOC(=O)C(CCCC=C)(CCCC=C)C#N
InChIInChI=1S/C15H23NO2/c1-4-7-9-11-15(13-16,12-10-8-5-2)14(17)18-6-3/h4-5H,1-2,6-12H2,3H3
InChIKeyLQOLMMWQLQEVRX-UHFFFAOYSA-N
XLogP4.20
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity311

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-allyl-2-cyano-3-methylhexanoate
CID 53428703
Ethyl 2-ethyl-2-prop-2-enylhexanoate
CID 15311378
ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
CID 135036521
Prop-2-en-1-yl 2-butyl-2-cyanohexanoate
CID 13806385
Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate
CID 49871241
Ethyl 2-cyano-2-methylhex-5-enoate
CID 81756191
Prop-2-enyl 2-cyano-2-ethylhexanoate
CID 86146487
Ethyl 2-cyano-4-ethenylidene-2-methyldecanoate
CID 101709418
Ethyl 2-butyl-2-ethylhex-5-enoate
CID 134988144
ethyl (6E)-2-cyanoundeca-6,10-dienoate
CID 135074235
Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate
CID 285532
ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate
CID 5381939

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-cyano-2-pent-4-enylhept-6-enoate?
The IUPAC name of Ethyl 2-cyano-2-pent-4-enylhept-6-enoate (CID 11831822) is ethyl 2-cyano-2-pent-4-enylhept-6-enoate.
What is the SMILES notation for Ethyl 2-cyano-2-pent-4-enylhept-6-enoate?
The canonical SMILES for Ethyl 2-cyano-2-pent-4-enylhept-6-enoate is CCOC(=O)C(CCCC=C)(CCCC=C)C#N.
What is the InChIKey of Ethyl 2-cyano-2-pent-4-enylhept-6-enoate?
The InChIKey is LQOLMMWQLQEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-7-9-11-15(13-16,12-10-8-5-2)14(17)18-6-3/h4-5H,1-2,6-12H2,3H3.
What are the key properties of Ethyl 2-cyano-2-pent-4-enylhept-6-enoate?
Ethyl 2-cyano-2-pent-4-enylhept-6-enoate has a molecular weight of 249.35 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-cyano-2-pent-4-enylhept-6-enoate is sourced from PubChem (CID 11831822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).