(E)-4-(octadecylamino)-4-oxobut-2-enoic acid

C22H41NO3 — CID 6305897

IUPAC(E)-4-(octadecylamino)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h18-19H,2-17,20H2,1H3,(H,23,24)(H,25,26)/b19-18+
InChIKeyNWODYZCQADERLP-VHEBQXMUSA-N
MW367.57 g/mol
LogP6.00
Rot. Bonds19

About (E)-4-(octadecylamino)-4-oxobut-2-enoic acid

(E)-4-(octadecylamino)-4-oxobut-2-enoic acid (PubChem CID 6305897) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is (E)-4-(octadecylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(octadecylamino)-4-oxobut-2-enoic acid
PubChem CID6305897
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name(E)-4-(octadecylamino)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h18-19H,2-17,20H2,1H3,(H,23,24)(H,25,26)/b19-18+
InChIKeyNWODYZCQADERLP-VHEBQXMUSA-N
XLogP6.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 56.00
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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Related Compounds

4-(Octadecylamino)-4-oxoisocrotonic acid
CID 13685295
4-(Cyclododecylamino)-4-oxo-2-butenoic acid
CID 5892290
4-(Dodecylamino)-4-oxoisocrotonic acid
CID 5356956
N-Octylmaleamic acid
CID 10537286
Dodecylmaleamic acid
CID 5847816
methyl N-tetradecyl-maleamate
CID 129727598
(Z)-4-[cyanomethyl(tetradecyl)amino]-4-oxobut-2-enoic acid
CID 168296726
(2Z)-3-(N-tetradecylcarbamoyl)prop-2-enoic acid
CID 18526496
N-normal-butyl maleamic acid
CID 5355547
4-[(2-Ethylhexyl)amino]-4-oxoisocrotonic acid
CID 6913277
4-(Dodecylamino)-4-oxobut-2-enoic acid
CID 98023
4-(Octylamino)-4-oxo-2-butenoic acid
CID 243246

Frequently Asked Questions

What is the IUPAC name of (E)-4-(octadecylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(octadecylamino)-4-oxobut-2-enoic acid (CID 6305897) is (E)-4-(octadecylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(octadecylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(octadecylamino)-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(octadecylamino)-4-oxobut-2-enoic acid?
The InChIKey is NWODYZCQADERLP-VHEBQXMUSA-N. The full InChI is InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h18-19H,2-17,20H2,1H3,(H,23,24)(H,25,26)/b19-18+.
What are the key properties of (E)-4-(octadecylamino)-4-oxobut-2-enoic acid?
(E)-4-(octadecylamino)-4-oxobut-2-enoic acid has a molecular weight of 367.57 g/mol, XLogP of 6.00, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(octadecylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6305897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).