(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid

C18H21NO3 — CID 139616599

IUPAC(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
SMILESCCCCC/C(=C\C=C(\C#N)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C18H21NO3/c1-3-4-5-6-14(7-8-16(13-19)18(20)21)15-9-11-17(22-2)12-10-15/h7-12H,3-6H2,1-2H3,(H,20,21)/b14-7+,16-8-
InChIKeyUEAAEZYEANHBCU-RDJHAYMASA-N
MW299.37 g/mol
LogP4.19
Rot. Bonds8

About (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid

(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid (PubChem CID 139616599) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
PubChem CID139616599
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
SMILESCCCCC/C(=C\C=C(\C#N)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C18H21NO3/c1-3-4-5-6-14(7-8-16(13-19)18(20)21)15-9-11-17(22-2)12-10-15/h7-12H,3-6H2,1-2H3,(H,20,21)/b14-7+,16-8-
InChIKeyUEAAEZYEANHBCU-RDJHAYMASA-N
XLogP4.19
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

(2E,4Z)-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 14347294
2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
CID 67796331
5-(4-methoxyphenyl)deca-2,4-dienamide
CID 57201086
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
1,4-dimethoxybenzene;octan-3-one
CID 174621330
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid (CID 139616599) is (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid is CCCCC/C(=C\C=C(\C#N)C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid?
The InChIKey is UEAAEZYEANHBCU-RDJHAYMASA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-4-5-6-14(7-8-16(13-19)18(20)21)15-9-11-17(22-2)12-10-15/h7-12H,3-6H2,1-2H3,(H,20,21)/b14-7+,16-8-.
What are the key properties of (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid?
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid has a molecular weight of 299.37 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid is sourced from PubChem (CID 139616599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).