methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate

C19H34ClNO3 — CID 110190847

IUPACmethyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
SMILESCCCCCCCCCCCCC/C=C(\NC(=O)CCl)C(=O)OC
InChIInChI=1S/C19H34ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(23)24-2)21-18(22)16-20/h15H,3-14,16H2,1-2H3,(H,21,22)/b17-15-
InChIKeyHFMJYAUOXWVWDX-ICFOKQHNSA-N
MW359.94 g/mol
LogP5.10
Rot. Bonds15

About methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate

methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate (PubChem CID 110190847) has the molecular formula C19H34ClNO3 and a molecular weight of 359.94 g/mol. Its IUPAC name is methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
PubChem CID110190847
Molecular FormulaC19H34ClNO3
Molecular Weight359.94 g/mol
Exact Mass359.22
IUPAC Namemethyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
SMILESCCCCCCCCCCCCC/C=C(\NC(=O)CCl)C(=O)OC
InChIInChI=1S/C19H34ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(23)24-2)21-18(22)16-20/h15H,3-14,16H2,1-2H3,(H,21,22)/b17-15-
InChIKeyHFMJYAUOXWVWDX-ICFOKQHNSA-N
XLogP5.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.94
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate?
The IUPAC name of methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate (CID 110190847) is methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate?
The canonical SMILES for methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate is CCCCCCCCCCCCC/C=C(\NC(=O)CCl)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate?
The InChIKey is HFMJYAUOXWVWDX-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H34ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(23)24-2)21-18(22)16-20/h15H,3-14,16H2,1-2H3,(H,21,22)/b17-15-.
What are the key properties of methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate?
methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate has a molecular weight of 359.94 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate is sourced from PubChem (CID 110190847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).