5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid

C15H15NO5 — CID 139578090

IUPAC5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILESCC(C)COC(=O)/C(C#N)=C/c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C15H15NO5/c1-9(2)8-21-15(20)11(7-16)5-10-3-4-13(17)12(6-10)14(18)19/h3-6,9,17H,8H2,1-2H3,(H,18,19)/b11-5+
InChIKeyACBCAXFKOGDHQR-VZUCSPMQSA-N
MW289.29 g/mol
LogP2.20
Rot. Bonds5

About 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid

5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid (PubChem CID 139578090) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
PubChem CID139578090
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILESCC(C)COC(=O)/C(C#N)=C/c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C15H15NO5/c1-9(2)8-21-15(20)11(7-16)5-10-3-4-13(17)12(6-10)14(18)19/h3-6,9,17H,8H2,1-2H3,(H,18,19)/b11-5+
InChIKeyACBCAXFKOGDHQR-VZUCSPMQSA-N
XLogP2.20
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577795
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139578103
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 67830676
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid (CID 139578090) is 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid is CC(C)COC(=O)/C(C#N)=C/c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The InChIKey is ACBCAXFKOGDHQR-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9(2)8-21-15(20)11(7-16)5-10-3-4-13(17)12(6-10)14(18)19/h3-6,9,17H,8H2,1-2H3,(H,18,19)/b11-5+.
What are the key properties of 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid has a molecular weight of 289.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 139578090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).