2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate

C41H81NO4 — CID 169320499

IUPAC2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
SMILESCCCCCCCCCCCC(COC(=O)C(CCCCCCCCC)CCCCCCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C41H81NO4/c1-6-9-12-15-18-19-22-25-29-34-39(46-40(43)35-30-26-31-36-42(4)5)37-45-41(44)38(32-27-23-20-16-13-10-7-2)33-28-24-21-17-14-11-8-3/h38-39H,6-37H2,1-5H3
InChIKeyFOKBZDAZQAZRMG-UHFFFAOYSA-N
MW652.10 g/mol
LogP12.38
Rot. Bonds36

About 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate

2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate (PubChem CID 169320499) has the molecular formula C41H81NO4 and a molecular weight of 652.10 g/mol. Its IUPAC name is 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate.

Molecular Properties

Compound Name2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
PubChem CID169320499
Molecular FormulaC41H81NO4
Molecular Weight652.10 g/mol
Exact Mass651.62
IUPAC Name2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
SMILESCCCCCCCCCCCC(COC(=O)C(CCCCCCCCC)CCCCCCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C41H81NO4/c1-6-9-12-15-18-19-22-25-29-34-39(46-40(43)35-30-26-31-36-42(4)5)37-45-41(44)38(32-27-23-20-16-13-10-7-2)33-28-24-21-17-14-11-8-3/h38-39H,6-37H2,1-5H3
InChIKeyFOKBZDAZQAZRMG-UHFFFAOYSA-N
XLogP12.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.10
LogP ≤ 512.38
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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Related Compounds

2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
CID 169320643
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate
CID 170053529
2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate
CID 170054319
2-[5-(dimethylamino)pentanoyloxy]propyl 2-heptylundecanoate
CID 170054159
2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
CID 169320446

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate?
The IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate (CID 169320499) is 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate.
What is the SMILES notation for 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate?
The canonical SMILES for 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate is CCCCCCCCCCCC(COC(=O)C(CCCCCCCCC)CCCCCCCCC)OC(=O)CCCCCN(C)C.
What is the InChIKey of 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate?
The InChIKey is FOKBZDAZQAZRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO4/c1-6-9-12-15-18-19-22-25-29-34-39(46-40(43)35-30-26-31-36-42(4)5)37-45-41(44)38(32-27-23-20-16-13-10-7-2)33-28-24-21-17-14-11-8-3/h38-39H,6-37H2,1-5H3.
What are the key properties of 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate?
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate has a molecular weight of 652.10 g/mol, XLogP of 12.38, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate is sourced from PubChem (CID 169320499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).