(Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid

C21H40N2O3 — CID 46853116

IUPAC(Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid
SMILESCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCCCCC(=O)O
InChIInChI=1S/C21H40N2O3/c1-4-22(2)21(26)23(3)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(24)25/h9,11H,4-8,10,12-19H2,1-3H3,(H,24,25)/b11-9-
InChIKeyFUUQWPOIQFLTSB-LUAWRHEFSA-N
MW368.56 g/mol
LogP5.31
Rot. Bonds16

About (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid

(Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid (PubChem CID 46853116) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid.

Molecular Properties

Compound Name(Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid
PubChem CID46853116
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name(Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid
SMILESCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCCCCC(=O)O
InChIInChI=1S/C21H40N2O3/c1-4-22(2)21(26)23(3)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(24)25/h9,11H,4-8,10,12-19H2,1-3H3,(H,24,25)/b11-9-
InChIKeyFUUQWPOIQFLTSB-LUAWRHEFSA-N
XLogP5.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid?
The IUPAC name of (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid (CID 46853116) is (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid.
What is the SMILES notation for (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid?
The canonical SMILES for (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid is CCN(C)C(=O)N(C)CCCC/C=C\CCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid?
The InChIKey is FUUQWPOIQFLTSB-LUAWRHEFSA-N. The full InChI is InChI=1S/C21H40N2O3/c1-4-22(2)21(26)23(3)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(24)25/h9,11H,4-8,10,12-19H2,1-3H3,(H,24,25)/b11-9-.
What are the key properties of (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid?
(Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid has a molecular weight of 368.56 g/mol, XLogP of 5.31, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid is sourced from PubChem (CID 46853116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).