(Z)-4-oxo-4-(tridecylamino)but-2-enoic acid

C17H31NO3 — CID 56842695

IUPAC(Z)-4-oxo-4-(tridecylamino)but-2-enoic acid
SMILESCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16(19)13-14-17(20)21/h13-14H,2-12,15H2,1H3,(H,18,19)(H,20,21)/b14-13-
InChIKeyKQLYTYAPJQNMST-YPKPFQOOSA-N
MW297.44 g/mol
LogP4.05
Rot. Bonds14

About (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid

(Z)-4-oxo-4-(tridecylamino)but-2-enoic acid (PubChem CID 56842695) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(tridecylamino)but-2-enoic acid
PubChem CID56842695
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(Z)-4-oxo-4-(tridecylamino)but-2-enoic acid
SMILESCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16(19)13-14-17(20)21/h13-14H,2-12,15H2,1H3,(H,18,19)(H,20,21)/b14-13-
InChIKeyKQLYTYAPJQNMST-YPKPFQOOSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid (CID 56842695) is (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid is CCCCCCCCCCCCCNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid?
The InChIKey is KQLYTYAPJQNMST-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16(19)13-14-17(20)21/h13-14H,2-12,15H2,1H3,(H,18,19)(H,20,21)/b14-13-.
What are the key properties of (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid?
(Z)-4-oxo-4-(tridecylamino)but-2-enoic acid has a molecular weight of 297.44 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(tridecylamino)but-2-enoic acid is sourced from PubChem (CID 56842695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).