ethyl 3-but-3-enyl-2-cyanohept-6-enoate

C14H21NO2 — CID 117060496

IUPACethyl 3-but-3-enyl-2-cyanohept-6-enoate
SMILESC=CCCC(CCC=C)C(C#N)C(=O)OCC
InChIInChI=1S/C14H21NO2/c1-4-7-9-12(10-8-5-2)13(11-15)14(16)17-6-3/h4-5,12-13H,1-2,6-10H2,3H3
InChIKeyDALSNQCMCMQSKL-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.24
Rot. Bonds9

About ethyl 3-but-3-enyl-2-cyanohept-6-enoate

ethyl 3-but-3-enyl-2-cyanohept-6-enoate (PubChem CID 117060496) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 3-but-3-enyl-2-cyanohept-6-enoate.

Molecular Properties

Compound Nameethyl 3-but-3-enyl-2-cyanohept-6-enoate
PubChem CID117060496
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 3-but-3-enyl-2-cyanohept-6-enoate
SMILESC=CCCC(CCC=C)C(C#N)C(=O)OCC
InChIInChI=1S/C14H21NO2/c1-4-7-9-12(10-8-5-2)13(11-15)14(16)17-6-3/h4-5,12-13H,1-2,6-10H2,3H3
InChIKeyDALSNQCMCMQSKL-UHFFFAOYSA-N
XLogP3.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
CID 121223182
ethyl 2-but-3-enylheptanoate
CID 141221895
diethyl 2-cyano-3-pentylbutanedioate
CID 12743785
ethyl (5R)-2,5-dimethylnon-8-enoate
CID 89376277
ethyl 2-cyano-4-prop-2-enoxybutanoate
CID 165355863
methyl 2-cyanohept-6-enoate
CID 15363749
ethyl (E)-2-prop-2-enylhept-5-enoate
CID 134916803
ethyl 2-cyano-3-methylidenepent-4-enoate
CID 123602398

Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-3-enyl-2-cyanohept-6-enoate?
The IUPAC name of ethyl 3-but-3-enyl-2-cyanohept-6-enoate (CID 117060496) is ethyl 3-but-3-enyl-2-cyanohept-6-enoate.
What is the SMILES notation for ethyl 3-but-3-enyl-2-cyanohept-6-enoate?
The canonical SMILES for ethyl 3-but-3-enyl-2-cyanohept-6-enoate is C=CCCC(CCC=C)C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 3-but-3-enyl-2-cyanohept-6-enoate?
The InChIKey is DALSNQCMCMQSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-7-9-12(10-8-5-2)13(11-15)14(16)17-6-3/h4-5,12-13H,1-2,6-10H2,3H3.
What are the key properties of ethyl 3-but-3-enyl-2-cyanohept-6-enoate?
ethyl 3-but-3-enyl-2-cyanohept-6-enoate has a molecular weight of 235.33 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-3-enyl-2-cyanohept-6-enoate is sourced from PubChem (CID 117060496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).