2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate

C40H79NO4 — CID 169320651

IUPAC2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
SMILESCCCCCCCCCCCCCCC(COC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C40H79NO4/c1-6-9-12-15-18-19-20-21-22-23-26-29-33-38(45-39(42)34-30-35-41(4)5)36-44-40(43)37(31-27-24-16-13-10-7-2)32-28-25-17-14-11-8-3/h37-38H,6-36H2,1-5H3
InChIKeyARVBBRRLQRDAKB-UHFFFAOYSA-N
MW638.08 g/mol
LogP11.99
Rot. Bonds35

About 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate

2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate (PubChem CID 169320651) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
PubChem CID169320651
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC Name2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
SMILESCCCCCCCCCCCCCCC(COC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C40H79NO4/c1-6-9-12-15-18-19-20-21-22-23-26-29-33-38(45-39(42)34-30-35-41(4)5)36-44-40(43)37(31-27-24-16-13-10-7-2)32-28-25-17-14-11-8-3/h37-38H,6-36H2,1-5H3
InChIKeyARVBBRRLQRDAKB-UHFFFAOYSA-N
XLogP11.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 511.99
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]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]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]hexadecyl 2-octyldecanoate?
The IUPAC name of 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate (CID 169320651) is 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate.
What is the SMILES notation for 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate?
The canonical SMILES for 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate is CCCCCCCCCCCCCCC(COC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate?
The InChIKey is ARVBBRRLQRDAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO4/c1-6-9-12-15-18-19-20-21-22-23-26-29-33-38(45-39(42)34-30-35-41(4)5)36-44-40(43)37(31-27-24-16-13-10-7-2)32-28-25-17-14-11-8-3/h37-38H,6-36H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate?
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate has a molecular weight of 638.08 g/mol, XLogP of 11.99, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate is sourced from PubChem (CID 169320651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).