dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate

C43H85NO4 — CID 175544449

IUPACdodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCCCCCCCC)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H85NO4/c1-6-9-12-15-17-19-20-22-25-31-39-47-43(46)40(33-27-24-21-18-16-13-10-7-2)34-28-26-30-36-41(35-29-23-14-11-8-3)48-42(45)37-32-38-44(4)5/h40-41H,6-39H2,1-5H3
InChIKeyLWIHMTLTSLSZHY-UHFFFAOYSA-N
MW680.16 g/mol
LogP13.16
Rot. Bonds38

About dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate

dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate (PubChem CID 175544449) has the molecular formula C43H85NO4 and a molecular weight of 680.16 g/mol. Its IUPAC name is dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate.

Molecular Properties

Compound Namedodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
PubChem CID175544449
Molecular FormulaC43H85NO4
Molecular Weight680.16 g/mol
Exact Mass679.65
IUPAC Namedodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCCCCCCCC)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H85NO4/c1-6-9-12-15-17-19-20-22-25-31-39-47-43(46)40(33-27-24-21-18-16-13-10-7-2)34-28-26-30-36-41(35-29-23-14-11-8-3)48-42(45)37-32-38-44(4)5/h40-41H,6-39H2,1-5H3
InChIKeyLWIHMTLTSLSZHY-UHFFFAOYSA-N
XLogP13.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.16
LogP ≤ 513.16
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

[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
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
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate?
The IUPAC name of dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate (CID 175544449) is dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate.
What is the SMILES notation for dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate?
The canonical SMILES for dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate is CCCCCCCCCCCCOC(=O)C(CCCCCCCCCC)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate?
The InChIKey is LWIHMTLTSLSZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO4/c1-6-9-12-15-17-19-20-22-25-31-39-47-43(46)40(33-27-24-21-18-16-13-10-7-2)34-28-26-30-36-41(35-29-23-14-11-8-3)48-42(45)37-32-38-44(4)5/h40-41H,6-39H2,1-5H3.
What are the key properties of dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate?
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate has a molecular weight of 680.16 g/mol, XLogP of 13.16, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate is sourced from PubChem (CID 175544449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).