iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate

C10H12INO2 — CID 161344378

IUPACiodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate
SMILESC=C(C)/C(C#N)=C(/CCC)C(=O)OI
InChIInChI=1S/C10H12INO2/c1-4-5-8(10(13)14-11)9(6-12)7(2)3/h2,4-5H2,1,3H3/b9-8-
InChIKeyVNCGSTMPCMGWIT-HJWRWDBZSA-N
MW305.12 g/mol
LogP3.08
Rot. Bonds4

About iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate

iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate (PubChem CID 161344378) has the molecular formula C10H12INO2 and a molecular weight of 305.12 g/mol. Its IUPAC name is iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate.

Molecular Properties

Compound Nameiodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate
PubChem CID161344378
Molecular FormulaC10H12INO2
Molecular Weight305.12 g/mol
Exact Mass304.99
IUPAC Nameiodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate
SMILESC=C(C)/C(C#N)=C(/CCC)C(=O)OI
InChIInChI=1S/C10H12INO2/c1-4-5-8(10(13)14-11)9(6-12)7(2)3/h2,4-5H2,1,3H3/b9-8-
InChIKeyVNCGSTMPCMGWIT-HJWRWDBZSA-N
XLogP3.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate?
The IUPAC name of iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate (CID 161344378) is iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate.
What is the SMILES notation for iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate?
The canonical SMILES for iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate is C=C(C)/C(C#N)=C(/CCC)C(=O)OI.
What is the InChIKey of iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate?
The InChIKey is VNCGSTMPCMGWIT-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H12INO2/c1-4-5-8(10(13)14-11)9(6-12)7(2)3/h2,4-5H2,1,3H3/b9-8-.
What are the key properties of iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate?
iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate has a molecular weight of 305.12 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate is sourced from PubChem (CID 161344378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).