ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate

C18H23NO2 — CID 15439084

IUPACethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
SMILESC=C(CCCc1ccccc1)CC(C)(C#N)C(=O)OCC
InChIInChI=1S/C18H23NO2/c1-4-21-17(20)18(3,14-19)13-15(2)9-8-12-16-10-6-5-7-11-16/h5-7,10-11H,2,4,8-9,12-13H2,1,3H3
InChIKeyJIJUXSKXCUJHTJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.05
Rot. Bonds8

About ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate

ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate (PubChem CID 15439084) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
PubChem CID15439084
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
SMILESC=C(CCCc1ccccc1)CC(C)(C#N)C(=O)OCC
InChIInChI=1S/C18H23NO2/c1-4-21-17(20)18(3,14-19)13-15(2)9-8-12-16-10-6-5-7-11-16/h5-7,10-11H,2,4,8-9,12-13H2,1,3H3
InChIKeyJIJUXSKXCUJHTJ-UHFFFAOYSA-N
XLogP4.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.05
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-cyano-2-methyl-6-phenylhexanoate
CID 114334174
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate
CID 15439087
ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate
CID 154732547
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl (3R,4R)-4-methyl-6-methylidene-16-phenyl-4-triethylsilyloxy-3-trimethylsilyloxyhexadecanoate
CID 56969670
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate?
The IUPAC name of ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate (CID 15439084) is ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate.
What is the SMILES notation for ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate?
The canonical SMILES for ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate is C=C(CCCc1ccccc1)CC(C)(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate?
The InChIKey is JIJUXSKXCUJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-21-17(20)18(3,14-19)13-15(2)9-8-12-16-10-6-5-7-11-16/h5-7,10-11H,2,4,8-9,12-13H2,1,3H3.
What are the key properties of ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate?
ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate has a molecular weight of 285.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate is sourced from PubChem (CID 15439084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).