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

C18H33NO3 — CID 18526496

IUPAC(Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid
SMILESCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17(20)14-15-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14-
InChIKeyFQDVWOGLBOAPCP-PFONDFGASA-N
MW311.47 g/mol
LogP4.44
Rot. Bonds15

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

(Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid (PubChem CID 18526496) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid
PubChem CID18526496
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name(Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid
SMILESCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17(20)14-15-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14-
InChIKeyFQDVWOGLBOAPCP-PFONDFGASA-N
XLogP4.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid (CID 18526496) is (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid is CCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid?
The InChIKey is FQDVWOGLBOAPCP-PFONDFGASA-N. The full InChI is InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17(20)14-15-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14-.
What are the key properties of (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid?
(Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid has a molecular weight of 311.47 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(tetradecylamino)but-2-enoic acid is sourced from PubChem (CID 18526496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).