propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate

C13H19NO2 — CID 5381938

IUPACpropan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate
SMILESC=C(C)/C=C(/C)C(C)(C#N)C(=O)OC(C)C
InChIInChI=1S/C13H19NO2/c1-9(2)7-11(5)13(6,8-14)12(15)16-10(3)4/h7,10H,1H2,2-6H3/b11-7-
InChIKeyYTWQJICNKCWVEC-XFFZJAGNSA-N
MW221.30 g/mol
LogP2.99
Rot. Bonds4

About propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate

propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate (PubChem CID 5381938) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate.

Molecular Properties

Compound Namepropan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate
PubChem CID5381938
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namepropan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate
SMILESC=C(C)/C=C(/C)C(C)(C#N)C(=O)OC(C)C
InChIInChI=1S/C13H19NO2/c1-9(2)7-11(5)13(6,8-14)12(15)16-10(3)4/h7,10H,1H2,2-6H3/b11-7-
InChIKeyYTWQJICNKCWVEC-XFFZJAGNSA-N
XLogP2.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate?
The IUPAC name of propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate (CID 5381938) is propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate.
What is the SMILES notation for propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate?
The canonical SMILES for propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate is C=C(C)/C=C(/C)C(C)(C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate?
The InChIKey is YTWQJICNKCWVEC-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)7-11(5)13(6,8-14)12(15)16-10(3)4/h7,10H,1H2,2-6H3/b11-7-.
What are the key properties of propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate?
propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate has a molecular weight of 221.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate is sourced from PubChem (CID 5381938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).