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

C16H29NO3 — CID 5356956

IUPAC(Z)-4-(dodecylamino)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20/h12-13H,2-11,14H2,1H3,(H,17,18)(H,19,20)/b13-12-
InChIKeyOEWYPDFKPCJYMS-SEYXRHQNSA-N
MW283.41 g/mol
LogP3.66
Rot. Bonds13

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

(Z)-4-(dodecylamino)-4-oxobut-2-enoic acid (PubChem CID 5356956) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (Z)-4-(dodecylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(dodecylamino)-4-oxobut-2-enoic acid
PubChem CID5356956
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(Z)-4-(dodecylamino)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20/h12-13H,2-11,14H2,1H3,(H,17,18)(H,19,20)/b13-12-
InChIKeyOEWYPDFKPCJYMS-SEYXRHQNSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.66
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-(dodecylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(dodecylamino)-4-oxobut-2-enoic acid (CID 5356956) is (Z)-4-(dodecylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(dodecylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(dodecylamino)-4-oxobut-2-enoic acid is CCCCCCCCCCCCNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(dodecylamino)-4-oxobut-2-enoic acid?
The InChIKey is OEWYPDFKPCJYMS-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)20/h12-13H,2-11,14H2,1H3,(H,17,18)(H,19,20)/b13-12-.
What are the key properties of (Z)-4-(dodecylamino)-4-oxobut-2-enoic acid?
(Z)-4-(dodecylamino)-4-oxobut-2-enoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dodecylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5356956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).