methyl 2-(2-oxododecanoylamino)hexadecanoate

C29H55NO4 — CID 91114489

IUPACmethyl 2-(2-oxododecanoylamino)hexadecanoate
SMILESCCCCCCCCCCCCCCC(NC(=O)C(=O)CCCCCCCCCC)C(=O)OC
InChIInChI=1S/C29H55NO4/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26(29(33)34-3)30-28(32)27(31)25-23-21-19-13-11-9-7-5-2/h26H,4-25H2,1-3H3,(H,30,32)
InChIKeyQWFJLBJVDLXXSA-UHFFFAOYSA-N
MW481.76 g/mol
LogP7.84
Rot. Bonds25

About methyl 2-(2-oxododecanoylamino)hexadecanoate

methyl 2-(2-oxododecanoylamino)hexadecanoate (PubChem CID 91114489) has the molecular formula C29H55NO4 and a molecular weight of 481.76 g/mol. Its IUPAC name is methyl 2-(2-oxododecanoylamino)hexadecanoate.

Molecular Properties

Compound Namemethyl 2-(2-oxododecanoylamino)hexadecanoate
PubChem CID91114489
Molecular FormulaC29H55NO4
Molecular Weight481.76 g/mol
Exact Mass481.41
IUPAC Namemethyl 2-(2-oxododecanoylamino)hexadecanoate
SMILESCCCCCCCCCCCCCCC(NC(=O)C(=O)CCCCCCCCCC)C(=O)OC
InChIInChI=1S/C29H55NO4/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26(29(33)34-3)30-28(32)27(31)25-23-21-19-13-11-9-7-5-2/h26H,4-25H2,1-3H3,(H,30,32)
InChIKeyQWFJLBJVDLXXSA-UHFFFAOYSA-N
XLogP7.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-oxododecanoylamino)hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxododecanoylamino)hexadecanoate?
The IUPAC name of methyl 2-(2-oxododecanoylamino)hexadecanoate (CID 91114489) is methyl 2-(2-oxododecanoylamino)hexadecanoate.
What is the SMILES notation for methyl 2-(2-oxododecanoylamino)hexadecanoate?
The canonical SMILES for methyl 2-(2-oxododecanoylamino)hexadecanoate is CCCCCCCCCCCCCCC(NC(=O)C(=O)CCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-(2-oxododecanoylamino)hexadecanoate?
The InChIKey is QWFJLBJVDLXXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO4/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26(29(33)34-3)30-28(32)27(31)25-23-21-19-13-11-9-7-5-2/h26H,4-25H2,1-3H3,(H,30,32).
What are the key properties of methyl 2-(2-oxododecanoylamino)hexadecanoate?
methyl 2-(2-oxododecanoylamino)hexadecanoate has a molecular weight of 481.76 g/mol, XLogP of 7.84, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxododecanoylamino)hexadecanoate is sourced from PubChem (CID 91114489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).