octyl 2-cyano-5-phenylpenta-2,4-dienoate

C20H25NO2 — CID 72606542

IUPACoctyl 2-cyano-5-phenylpenta-2,4-dienoate
SMILESCCCCCCCCOC(=O)C(C#N)=CC=Cc1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-3-4-5-6-10-16-23-20(22)19(17-21)15-11-14-18-12-8-7-9-13-18/h7-9,11-15H,2-6,10,16H2,1H3
InChIKeyIEVVFKMKWUYKTC-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.05
Rot. Bonds10

About octyl 2-cyano-5-phenylpenta-2,4-dienoate

octyl 2-cyano-5-phenylpenta-2,4-dienoate (PubChem CID 72606542) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is octyl 2-cyano-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameoctyl 2-cyano-5-phenylpenta-2,4-dienoate
PubChem CID72606542
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameoctyl 2-cyano-5-phenylpenta-2,4-dienoate
SMILESCCCCCCCCOC(=O)C(C#N)=CC=Cc1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-3-4-5-6-10-16-23-20(22)19(17-21)15-11-14-18-12-8-7-9-13-18/h7-9,11-15H,2-6,10,16H2,1H3
InChIKeyIEVVFKMKWUYKTC-UHFFFAOYSA-N
XLogP5.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
[ethenyl(dimethyl)silyl]methyl (2E,4Z)-2-cyano-5-phenylpenta-2,4-dienoate
CID 124629224
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
(2E,4E)-2-cyano-N-(3-methoxypropyl)-5-phenylpenta-2,4-dienamide
CID 6076664

Frequently Asked Questions

What is the IUPAC name of octyl 2-cyano-5-phenylpenta-2,4-dienoate?
The IUPAC name of octyl 2-cyano-5-phenylpenta-2,4-dienoate (CID 72606542) is octyl 2-cyano-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for octyl 2-cyano-5-phenylpenta-2,4-dienoate?
The canonical SMILES for octyl 2-cyano-5-phenylpenta-2,4-dienoate is CCCCCCCCOC(=O)C(C#N)=CC=Cc1ccccc1.
What is the InChIKey of octyl 2-cyano-5-phenylpenta-2,4-dienoate?
The InChIKey is IEVVFKMKWUYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-3-4-5-6-10-16-23-20(22)19(17-21)15-11-14-18-12-8-7-9-13-18/h7-9,11-15H,2-6,10,16H2,1H3.
What are the key properties of octyl 2-cyano-5-phenylpenta-2,4-dienoate?
octyl 2-cyano-5-phenylpenta-2,4-dienoate has a molecular weight of 311.43 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-cyano-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 72606542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).