2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate

C39H77NO4 — CID 169320589

IUPAC2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
SMILESCCCCCCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C39H77NO4/c1-6-9-12-15-17-18-19-20-22-25-28-32-37(44-38(41)33-29-34-40(4)5)35-43-39(42)36(30-26-23-14-11-8-3)31-27-24-21-16-13-10-7-2/h36-37H,6-35H2,1-5H3
InChIKeyFZJNGEXWSPQTQZ-UHFFFAOYSA-N
MW624.05 g/mol
LogP11.60
Rot. Bonds34

About 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate

2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate (PubChem CID 169320589) has the molecular formula C39H77NO4 and a molecular weight of 624.05 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
PubChem CID169320589
Molecular FormulaC39H77NO4
Molecular Weight624.05 g/mol
Exact Mass623.59
IUPAC Name2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
SMILESCCCCCCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C39H77NO4/c1-6-9-12-15-17-18-19-20-22-25-28-32-37(44-38(41)33-29-34-40(4)5)35-43-39(42)36(30-26-23-14-11-8-3)31-27-24-21-16-13-10-7-2/h36-37H,6-35H2,1-5H3
InChIKeyFZJNGEXWSPQTQZ-UHFFFAOYSA-N
XLogP11.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 511.60
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]tridecyl 2-butyldodecanoate
CID 169320626
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
CID 169320643
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate?
The IUPAC name of 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate (CID 169320589) is 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate.
What is the SMILES notation for 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate?
The canonical SMILES for 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate is CCCCCCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate?
The InChIKey is FZJNGEXWSPQTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO4/c1-6-9-12-15-17-18-19-20-22-25-28-32-37(44-38(41)33-29-34-40(4)5)35-43-39(42)36(30-26-23-14-11-8-3)31-27-24-21-16-13-10-7-2/h36-37H,6-35H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate?
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate has a molecular weight of 624.05 g/mol, XLogP of 11.60, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate is sourced from PubChem (CID 169320589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).