ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate

C13H21NO2 — CID 134963557

IUPACethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate
SMILESCCOC(=O)[C@@H](C)C/C(C)=C/[C@H](C)CC#N
InChIInChI=1S/C13H21NO2/c1-5-16-13(15)12(4)9-11(3)8-10(2)6-7-14/h8,10,12H,5-6,9H2,1-4H3/b11-8+/t10-,12+/m1/s1
InChIKeyZJOQJZQEWUVZNH-IFTRRALSSA-N
MW223.32 g/mol
LogP3.07
Rot. Bonds6

About ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate

ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate (PubChem CID 134963557) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate
PubChem CID134963557
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate
SMILESCCOC(=O)[C@@H](C)C/C(C)=C/[C@H](C)CC#N
InChIInChI=1S/C13H21NO2/c1-5-16-13(15)12(4)9-11(3)8-10(2)6-7-14/h8,10,12H,5-6,9H2,1-4H3/b11-8+/t10-,12+/m1/s1
InChIKeyZJOQJZQEWUVZNH-IFTRRALSSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.07
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-(cyanomethyl)-3-methylbutanoate
CID 134955615
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
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CID 2733879
ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
CID 63223074
prop-2-enyl 3-cyano-2-methylpropanoate
CID 173307983
ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
CID 134385172
ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
CID 83041447
ethyl (3R)-4-cyano-3-methoxybutanoate
CID 90295827
ethane;ethyl 2-methylbutanoate
CID 144747106
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate?
The IUPAC name of ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate (CID 134963557) is ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate.
What is the SMILES notation for ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate?
The canonical SMILES for ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate is CCOC(=O)[C@@H](C)C/C(C)=C/[C@H](C)CC#N.
What is the InChIKey of ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate?
The InChIKey is ZJOQJZQEWUVZNH-IFTRRALSSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-16-13(15)12(4)9-11(3)8-10(2)6-7-14/h8,10,12H,5-6,9H2,1-4H3/b11-8+/t10-,12+/m1/s1.
What are the key properties of ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate?
ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate is sourced from PubChem (CID 134963557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).