ethyl 2-cyano-2-methyl-6-phenylhexanoate

C16H21NO2 — CID 114334174

IUPACethyl 2-cyano-2-methyl-6-phenylhexanoate
SMILESCCOC(=O)C(C)(C#N)CCCCc1ccccc1
InChIInChI=1S/C16H21NO2/c1-3-19-15(18)16(2,13-17)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3
InChIKeyNCLJQXOGHKRMCW-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.49
Rot. Bonds7

About ethyl 2-cyano-2-methyl-6-phenylhexanoate

ethyl 2-cyano-2-methyl-6-phenylhexanoate (PubChem CID 114334174) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-cyano-2-methyl-6-phenylhexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-methyl-6-phenylhexanoate
PubChem CID114334174
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-cyano-2-methyl-6-phenylhexanoate
SMILESCCOC(=O)C(C)(C#N)CCCCc1ccccc1
InChIInChI=1S/C16H21NO2/c1-3-19-15(18)16(2,13-17)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3
InChIKeyNCLJQXOGHKRMCW-UHFFFAOYSA-N
XLogP3.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
CID 15439084
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
CID 106487514
2-ethoxy-6-phenylhexan-2-ol
CID 140824356
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate
CID 154732547
ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate
CID 117060139
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethoxycarbonyl 5-phenylpentanoate
CID 174404488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-methyl-6-phenylhexanoate?
The IUPAC name of ethyl 2-cyano-2-methyl-6-phenylhexanoate (CID 114334174) is ethyl 2-cyano-2-methyl-6-phenylhexanoate.
What is the SMILES notation for ethyl 2-cyano-2-methyl-6-phenylhexanoate?
The canonical SMILES for ethyl 2-cyano-2-methyl-6-phenylhexanoate is CCOC(=O)C(C)(C#N)CCCCc1ccccc1.
What is the InChIKey of ethyl 2-cyano-2-methyl-6-phenylhexanoate?
The InChIKey is NCLJQXOGHKRMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-19-15(18)16(2,13-17)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-methyl-6-phenylhexanoate?
ethyl 2-cyano-2-methyl-6-phenylhexanoate has a molecular weight of 259.35 g/mol, XLogP of 3.49, 7 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-6-phenylhexanoate is sourced from PubChem (CID 114334174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).