5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid

C15H18N2O2 — CID 88776725

IUPAC5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid
SMILESCC(C#N)=C(C=CC#N)C=C(CCC(C)C)C(=O)O
InChIInChI=1S/C15H18N2O2/c1-11(2)6-7-14(15(18)19)9-13(5-4-8-16)12(3)10-17/h4-5,9,11H,6-7H2,1-3H3,(H,18,19)
InChIKeyCHEROLBWTVDYQE-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.35
Rot. Bonds6

About 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid

5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid (PubChem CID 88776725) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid
PubChem CID88776725
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid
SMILESCC(C#N)=C(C=CC#N)C=C(CCC(C)C)C(=O)O
InChIInChI=1S/C15H18N2O2/c1-11(2)6-7-14(15(18)19)9-13(5-4-8-16)12(3)10-17/h4-5,9,11H,6-7H2,1-3H3,(H,18,19)
InChIKeyCHEROLBWTVDYQE-UHFFFAOYSA-N
XLogP3.35
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(cyanomethylidene)-6-methylheptanoic acid
CID 54358129
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
3-hydroxy-6-methylhept-2-enenitrile
CID 86767275
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
2-cyano-6-methylhept-2-enoic acid
CID 57060321
2,3-dicyanobut-2-enoic acid
CID 172783175
cyano 2-benzylidene-5-methylhexanoate
CID 57081688
2-cyano-9-methyldec-2-enoic acid
CID 148548830
(E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid
CID 56931972

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid?
The IUPAC name of 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid (CID 88776725) is 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid.
What is the SMILES notation for 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid?
The canonical SMILES for 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid is CC(C#N)=C(C=CC#N)C=C(CCC(C)C)C(=O)O.
What is the InChIKey of 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid?
The InChIKey is CHEROLBWTVDYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(2)6-7-14(15(18)19)9-13(5-4-8-16)12(3)10-17/h4-5,9,11H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid?
5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(2-cyanoethenyl)-2-(3-methylbutyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 88776725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).