(E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid

C19H34N2O4 — CID 53308968

IUPAC(E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid
SMILESCNC(=O)C(=O)NCCCC/C=C/CCCCCCCCCC(=O)O
InChIInChI=1S/C19H34N2O4/c1-20-18(24)19(25)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(22)23/h6,8H,2-5,7,9-16H2,1H3,(H,20,24)(H,21,25)(H,22,23)/b8-6+
InChIKeyWKESFWWKRDQART-SOFGYWHQSA-N
MW354.49 g/mol
LogP3.17
Rot. Bonds15

About (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid

(E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid (PubChem CID 53308968) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid.

Molecular Properties

Compound Name(E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid
PubChem CID53308968
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name(E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid
SMILESCNC(=O)C(=O)NCCCC/C=C/CCCCCCCCCC(=O)O
InChIInChI=1S/C19H34N2O4/c1-20-18(24)19(25)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(22)23/h6,8H,2-5,7,9-16H2,1H3,(H,20,24)(H,21,25)(H,22,23)/b8-6+
InChIKeyWKESFWWKRDQART-SOFGYWHQSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid?
The IUPAC name of (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid (CID 53308968) is (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid.
What is the SMILES notation for (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid?
The canonical SMILES for (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid is CNC(=O)C(=O)NCCCC/C=C/CCCCCCCCCC(=O)O.
What is the InChIKey of (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid?
The InChIKey is WKESFWWKRDQART-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-20-18(24)19(25)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(22)23/h6,8H,2-5,7,9-16H2,1H3,(H,20,24)(H,21,25)(H,22,23)/b8-6+.
What are the key properties of (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid?
(E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.17, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoic acid is sourced from PubChem (CID 53308968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).