Ethyl 2-cyano-2-methylhex-5-enoate

C10H15NO2 — CID 81756191

IUPACethyl 2-cyano-2-methylhex-5-enoate
SMILESCCOC(=O)C(C)(CCC=C)C#N
InChIInChI=1S/C10H15NO2/c1-4-6-7-10(3,8-11)9(12)13-5-2/h4H,1,5-7H2,2-3H3
InChIKeyVTUPGQXFUDWWEF-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.20
Rot. Bonds6

About Ethyl 2-cyano-2-methylhex-5-enoate

Ethyl 2-cyano-2-methylhex-5-enoate (PubChem CID 81756191) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl 2-cyano-2-methylhex-5-enoate.

Molecular Properties

Compound NameEthyl 2-cyano-2-methylhex-5-enoate
PubChem CID81756191
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl 2-cyano-2-methylhex-5-enoate
SMILESCCOC(=O)C(C)(CCC=C)C#N
InChIInChI=1S/C10H15NO2/c1-4-6-7-10(3,8-11)9(12)13-5-2/h4H,1,5-7H2,2-3H3
InChIKeyVTUPGQXFUDWWEF-UHFFFAOYSA-N
XLogP2.20
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity239

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.20
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-cyanopent-4-enoate
CID 11194438
Methyl 1-cyano-2-ethenylcyclopropane-1-carboxylate
CID 45090092
Ethyl 2-cyano-2-(prop-2-en-1-yl)pent-4-enoate
CID 313704
Cyclopropanecarboxylic acid, 1-cyano-2-ethenyl-, ethyl ester
CID 564450
Ethyl 2-allyl-2-cyano-3-methylhexanoate
CID 53428703
Methyl 2-cyano-2-(prop-2-en-1-yl)pent-4-enoate
CID 13608719
Ethyl 2-cyano-3,3-dimethylpent-4-enoate
CID 13863384
Ethyl 2-cyano-2-methylpent-4-enoate
CID 81756110
Ethyl 1-cyanophenylacetate
CID 129886858
Ethyl 1-cyanocyclopent-3-ene-1-carboxylate
CID 11171165
propan-2-yl (2R)-2-cyano-2-methylpent-4-enoate
CID 10856100
Ethyl 2-cyano-3,3,4-trimethylpent-4-enoate
CID 11458244

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-cyano-2-methylhex-5-enoate?
The IUPAC name of Ethyl 2-cyano-2-methylhex-5-enoate (CID 81756191) is ethyl 2-cyano-2-methylhex-5-enoate.
What is the SMILES notation for Ethyl 2-cyano-2-methylhex-5-enoate?
The canonical SMILES for Ethyl 2-cyano-2-methylhex-5-enoate is CCOC(=O)C(C)(CCC=C)C#N.
What is the InChIKey of Ethyl 2-cyano-2-methylhex-5-enoate?
The InChIKey is VTUPGQXFUDWWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-6-7-10(3,8-11)9(12)13-5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of Ethyl 2-cyano-2-methylhex-5-enoate?
Ethyl 2-cyano-2-methylhex-5-enoate has a molecular weight of 181.23 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-cyano-2-methylhex-5-enoate is sourced from PubChem (CID 81756191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).