methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate

C42H83NO4 — CID 127033051

IUPACmethyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C42H83NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43(39-34-29-24-19-16-21-26-31-36-41(44)46-2)40-35-30-25-20-17-22-27-32-37-42(45)47-3/h4-40H2,1-3H3
InChIKeyDEQXZTZISRZYBV-UHFFFAOYSA-N
MW666.13 g/mol
LogP12.92
Rot. Bonds39

About methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate

methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate (PubChem CID 127033051) has the molecular formula C42H83NO4 and a molecular weight of 666.13 g/mol. Its IUPAC name is methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate.

Molecular Properties

Compound Namemethyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate
PubChem CID127033051
Molecular FormulaC42H83NO4
Molecular Weight666.13 g/mol
Exact Mass665.63
IUPAC Namemethyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C42H83NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43(39-34-29-24-19-16-21-26-31-36-41(44)46-2)40-35-30-25-20-17-22-27-32-37-42(45)47-3/h4-40H2,1-3H3
InChIKeyDEQXZTZISRZYBV-UHFFFAOYSA-N
XLogP12.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 512.92
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-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate?
The IUPAC name of methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate (CID 127033051) is methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate.
What is the SMILES notation for methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate?
The canonical SMILES for methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate?
The InChIKey is DEQXZTZISRZYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43(39-34-29-24-19-16-21-26-31-36-41(44)46-2)40-35-30-25-20-17-22-27-32-37-42(45)47-3/h4-40H2,1-3H3.
What are the key properties of methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate?
methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate has a molecular weight of 666.13 g/mol, XLogP of 12.92, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(11-methoxy-11-oxoundecyl)-octadecylamino]undecanoate is sourced from PubChem (CID 127033051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).