hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate

C34H67NO3 — CID 175291698

IUPAChexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)(NC)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H67NO3/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38-33(37)34(3,35-4)32(36)30-28-26-24-22-20-16-14-12-10-8-6-2/h35H,5-31H2,1-4H3
InChIKeyKSSKWJKBTSXWJY-UHFFFAOYSA-N
MW537.91 g/mol
LogP10.26
Rot. Bonds30

About hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate

hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate (PubChem CID 175291698) has the molecular formula C34H67NO3 and a molecular weight of 537.91 g/mol. Its IUPAC name is hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate.

Molecular Properties

Compound Namehexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate
PubChem CID175291698
Molecular FormulaC34H67NO3
Molecular Weight537.91 g/mol
Exact Mass537.51
IUPAC Namehexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)(NC)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H67NO3/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38-33(37)34(3,35-4)32(36)30-28-26-24-22-20-16-14-12-10-8-6-2/h35H,5-31H2,1-4H3
InChIKeyKSSKWJKBTSXWJY-UHFFFAOYSA-N
XLogP10.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-methyl-2-(methylamino)propanoate
CID 62821057
sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid
CID 175418623
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
undecyl 2-bromo-2-methylpropanoate
CID 87551125

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate?
The IUPAC name of hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate (CID 175291698) is hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate.
What is the SMILES notation for hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate?
The canonical SMILES for hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate is CCCCCCCCCCCCCCCCOC(=O)C(C)(NC)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate?
The InChIKey is KSSKWJKBTSXWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO3/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38-33(37)34(3,35-4)32(36)30-28-26-24-22-20-16-14-12-10-8-6-2/h35H,5-31H2,1-4H3.
What are the key properties of hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate?
hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate has a molecular weight of 537.91 g/mol, XLogP of 10.26, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate is sourced from PubChem (CID 175291698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).