propan-2-yl (E)-2-cyano-5-methylhex-2-enoate

C11H17NO2 — CID 6052553

IUPACpropan-2-yl (E)-2-cyano-5-methylhex-2-enoate
SMILESCC(C)C/C=C(\C#N)C(=O)OC(C)C
InChIInChI=1S/C11H17NO2/c1-8(2)5-6-10(7-12)11(13)14-9(3)4/h6,8-9H,5H2,1-4H3/b10-6+
InChIKeyVHVNIISEZMWULA-UXBLZVDNSA-N
MW195.26 g/mol
LogP2.43
Rot. Bonds4

About propan-2-yl (E)-2-cyano-5-methylhex-2-enoate

propan-2-yl (E)-2-cyano-5-methylhex-2-enoate (PubChem CID 6052553) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-5-methylhex-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-5-methylhex-2-enoate
PubChem CID6052553
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namepropan-2-yl (E)-2-cyano-5-methylhex-2-enoate
SMILESCC(C)C/C=C(\C#N)C(=O)OC(C)C
InChIInChI=1S/C11H17NO2/c1-8(2)5-6-10(7-12)11(13)14-9(3)4/h6,8-9H,5H2,1-4H3/b10-6+
InChIKeyVHVNIISEZMWULA-UXBLZVDNSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.43
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'}

Analyze propan-2-yl (E)-2-cyano-5-methylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-2-cyano-5-methylhex-2-enoate
CID 11194550
(E)-N-butyl-2-cyano-N,5-dimethylhex-2-enamide
CID 144981516
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
[(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
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
CID 123940361
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate
CID 14293956
2-cyano-6-methylhept-2-enoic acid
CID 57060321
propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4806314
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-5-methylhex-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-5-methylhex-2-enoate (CID 6052553) is propan-2-yl (E)-2-cyano-5-methylhex-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-5-methylhex-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-5-methylhex-2-enoate is CC(C)C/C=C(\C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-2-cyano-5-methylhex-2-enoate?
The InChIKey is VHVNIISEZMWULA-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H17NO2/c1-8(2)5-6-10(7-12)11(13)14-9(3)4/h6,8-9H,5H2,1-4H3/b10-6+.
What are the key properties of propan-2-yl (E)-2-cyano-5-methylhex-2-enoate?
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-5-methylhex-2-enoate is sourced from PubChem (CID 6052553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).