methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate

C36H71NO4 — CID 127032738

IUPACmethyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate
SMILESCCCCCCCCCCCCN(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C36H71NO4/c1-4-5-6-7-8-9-12-17-22-27-32-37(33-28-23-18-13-10-15-20-25-30-35(38)40-2)34-29-24-19-14-11-16-21-26-31-36(39)41-3/h4-34H2,1-3H3
InChIKeyNFBKISMCOXPUSF-UHFFFAOYSA-N
MW581.97 g/mol
LogP10.58
Rot. Bonds33

About methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate

methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate (PubChem CID 127032738) has the molecular formula C36H71NO4 and a molecular weight of 581.97 g/mol. Its IUPAC name is methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate.

Molecular Properties

Compound Namemethyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate
PubChem CID127032738
Molecular FormulaC36H71NO4
Molecular Weight581.97 g/mol
Exact Mass581.54
IUPAC Namemethyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate
SMILESCCCCCCCCCCCCN(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C36H71NO4/c1-4-5-6-7-8-9-12-17-22-27-32-37(33-28-23-18-13-10-15-20-25-30-35(38)40-2)34-29-24-19-14-11-16-21-26-31-36(39)41-3/h4-34H2,1-3H3
InChIKeyNFBKISMCOXPUSF-UHFFFAOYSA-N
XLogP10.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate?
The IUPAC name of methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate (CID 127032738) is methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate.
What is the SMILES notation for methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate?
The canonical SMILES for methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate is CCCCCCCCCCCCN(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate?
The InChIKey is NFBKISMCOXPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO4/c1-4-5-6-7-8-9-12-17-22-27-32-37(33-28-23-18-13-10-15-20-25-30-35(38)40-2)34-29-24-19-14-11-16-21-26-31-36(39)41-3/h4-34H2,1-3H3.
What are the key properties of methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate?
methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate has a molecular weight of 581.97 g/mol, XLogP of 10.58, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[dodecyl-(11-methoxy-11-oxoundecyl)amino]undecanoate is sourced from PubChem (CID 127032738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).