(Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid

C16H21NO3 — CID 23635730

IUPAC(Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid
SMILESCCCCCCc1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(18)11-12-16(19)20/h7-12H,2-6H2,1H3,(H,17,18)(H,19,20)/b12-11-
InChIKeyOOWYMHDWBQTCOX-QXMHVHEDSA-N
MW275.35 g/mol
LogP3.39
Rot. Bonds8

About (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid

(Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid (PubChem CID 23635730) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid
PubChem CID23635730
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid
SMILESCCCCCCc1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(18)11-12-16(19)20/h7-12H,2-6H2,1H3,(H,17,18)(H,19,20)/b12-11-
InChIKeyOOWYMHDWBQTCOX-QXMHVHEDSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.39
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-(4-hexylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid (CID 23635730) is (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid is CCCCCCc1ccc(NC(=O)/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid?
The InChIKey is OOWYMHDWBQTCOX-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15(18)11-12-16(19)20/h7-12H,2-6H2,1H3,(H,17,18)(H,19,20)/b12-11-.
What are the key properties of (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-hexylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 23635730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).