Ethyl 4-(3-cyanopropyl)-6-heptenoate

C13H21NO2 — CID 14986707

IUPACethyl 4-(3-cyanopropyl)hept-6-enoate
SMILESCCOC(=O)CCC(CCCC#N)CC=C
InChIInChI=1S/C13H21NO2/c1-3-7-12(8-5-6-11-14)9-10-13(15)16-4-2/h3,12H,1,4-10H2,2H3
InChIKeyOIOKGEAPPOVKLT-UHFFFAOYSA-N
MW223.31 g/mol
LogP2.70
Rot. Bonds10

About Ethyl 4-(3-cyanopropyl)-6-heptenoate

Ethyl 4-(3-cyanopropyl)-6-heptenoate (PubChem CID 14986707) has the molecular formula C13H21NO2 and a molecular weight of 223.31 g/mol. Its IUPAC name is ethyl 4-(3-cyanopropyl)hept-6-enoate.

Molecular Properties

Compound NameEthyl 4-(3-cyanopropyl)-6-heptenoate
PubChem CID14986707
Molecular FormulaC13H21NO2
Molecular Weight223.31 g/mol
Exact Mass223.16
IUPAC Nameethyl 4-(3-cyanopropyl)hept-6-enoate
SMILESCCOC(=O)CCC(CCCC#N)CC=C
InChIInChI=1S/C13H21NO2/c1-3-7-12(8-5-6-11-14)9-10-13(15)16-4-2/h3,12H,1,4-10H2,2H3
InChIKeyOIOKGEAPPOVKLT-UHFFFAOYSA-N
XLogP2.70
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity252

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 52.70
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
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
Ethyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate
CID 278419
Ethyl 2-cyano-2-pent-4-enylhept-6-enoate
CID 11831822
Ethyl 3-ethenylundecanoate
CID 13683590
Methyl 2-cyanohept-6-enoate
CID 15363749
Ethyl 2-ethyldodec-11-enoate
CID 134916533
ethyl (6E)-2-cyanoundeca-6,10-dienoate
CID 135074235
ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate
CID 11312773
butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate
CID 5385691
5-Carbomethoxy-oct-7-enenitrile
CID 14986703
Diethyl [5-cyano-2-(2-propenyl)-pentyl]-malonate
CID 14986706

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-(3-cyanopropyl)-6-heptenoate?
The IUPAC name of Ethyl 4-(3-cyanopropyl)-6-heptenoate (CID 14986707) is ethyl 4-(3-cyanopropyl)hept-6-enoate.
What is the SMILES notation for Ethyl 4-(3-cyanopropyl)-6-heptenoate?
The canonical SMILES for Ethyl 4-(3-cyanopropyl)-6-heptenoate is CCOC(=O)CCC(CCCC#N)CC=C.
What is the InChIKey of Ethyl 4-(3-cyanopropyl)-6-heptenoate?
The InChIKey is OIOKGEAPPOVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-7-12(8-5-6-11-14)9-10-13(15)16-4-2/h3,12H,1,4-10H2,2H3.
What are the key properties of Ethyl 4-(3-cyanopropyl)-6-heptenoate?
Ethyl 4-(3-cyanopropyl)-6-heptenoate has a molecular weight of 223.31 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-(3-cyanopropyl)-6-heptenoate is sourced from PubChem (CID 14986707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).