methyl (E)-2-cyano-5-methylhex-2-enoate

C9H13NO2 — CID 11194550

IUPACmethyl (E)-2-cyano-5-methylhex-2-enoate
SMILESCOC(=O)/C(C#N)=C/CC(C)C
InChIInChI=1S/C9H13NO2/c1-7(2)4-5-8(6-10)9(11)12-3/h5,7H,4H2,1-3H3/b8-5+
InChIKeyXQKFLKVOVNWEMQ-VMPITWQZSA-N
MW167.21 g/mol
LogP1.66
Rot. Bonds3

About methyl (E)-2-cyano-5-methylhex-2-enoate

methyl (E)-2-cyano-5-methylhex-2-enoate (PubChem CID 11194550) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (E)-2-cyano-5-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-5-methylhex-2-enoate
PubChem CID11194550
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (E)-2-cyano-5-methylhex-2-enoate
SMILESCOC(=O)/C(C#N)=C/CC(C)C
InChIInChI=1S/C9H13NO2/c1-7(2)4-5-8(6-10)9(11)12-3/h5,7H,4H2,1-3H3/b8-5+
InChIKeyXQKFLKVOVNWEMQ-VMPITWQZSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
methyl (Z)-3-amino-2-cyanoprop-2-enoate
CID 102484280
methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate
CID 14293956
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
methyl (Z)-2-acetamido-5-methylhex-2-enoate
CID 101077092
(E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide
CID 144981516
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (E)-2-cyano-5-methylhex-2-enoate
CID 101428893
(Z)-2,5-dimethylhex-2-enenitrile
CID 135253424
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
methyl 2-cyano-7-(dimethylamino)-5-methylhepta-2,4,6-trienoate
CID 76836197

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-5-methylhex-2-enoate?
The IUPAC name of methyl (E)-2-cyano-5-methylhex-2-enoate (CID 11194550) is methyl (E)-2-cyano-5-methylhex-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-5-methylhex-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-5-methylhex-2-enoate is COC(=O)/C(C#N)=C/CC(C)C.
What is the InChIKey of methyl (E)-2-cyano-5-methylhex-2-enoate?
The InChIKey is XQKFLKVOVNWEMQ-VMPITWQZSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)4-5-8(6-10)9(11)12-3/h5,7H,4H2,1-3H3/b8-5+.
What are the key properties of methyl (E)-2-cyano-5-methylhex-2-enoate?
methyl (E)-2-cyano-5-methylhex-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-5-methylhex-2-enoate is sourced from PubChem (CID 11194550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).