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

C38H75NO4 — CID 169320472

IUPAC2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
SMILESCCCCCCCCCCCCC(COC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C38H75NO4/c1-6-9-12-15-18-19-20-21-24-27-31-36(43-37(40)32-28-33-39(4)5)34-42-38(41)35(29-25-22-16-13-10-7-2)30-26-23-17-14-11-8-3/h35-36H,6-34H2,1-5H3
InChIKeyVKNANWZMJUYILX-UHFFFAOYSA-N
MW610.02 g/mol
LogP11.21
Rot. Bonds33

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

2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate (PubChem CID 169320472) has the molecular formula C38H75NO4 and a molecular weight of 610.02 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
PubChem CID169320472
Molecular FormulaC38H75NO4
Molecular Weight610.02 g/mol
Exact Mass609.57
IUPAC Name2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
SMILESCCCCCCCCCCCCC(COC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C38H75NO4/c1-6-9-12-15-18-19-20-21-24-27-31-36(43-37(40)32-28-33-39(4)5)34-42-38(41)35(29-25-22-16-13-10-7-2)30-26-23-17-14-11-8-3/h35-36H,6-34H2,1-5H3
InChIKeyVKNANWZMJUYILX-UHFFFAOYSA-N
XLogP11.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.02
LogP ≤ 511.21
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]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]tetradecyl 2-octyldecanoate?
The IUPAC name of 2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate (CID 169320472) is 2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate.
What is the SMILES notation for 2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate?
The canonical SMILES for 2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate is CCCCCCCCCCCCC(COC(=O)C(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate?
The InChIKey is VKNANWZMJUYILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO4/c1-6-9-12-15-18-19-20-21-24-27-31-36(43-37(40)32-28-33-39(4)5)34-42-38(41)35(29-25-22-16-13-10-7-2)30-26-23-17-14-11-8-3/h35-36H,6-34H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate?
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate has a molecular weight of 610.02 g/mol, XLogP of 11.21, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate is sourced from PubChem (CID 169320472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).