3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate

C39H77NO4 — CID 166117799

IUPAC3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
SMILESCCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C39H77NO4/c1-6-9-12-15-18-21-27-36(28-22-19-16-13-10-7-2)33-35-43-38(41)31-25-20-24-30-37(29-23-17-14-11-8-3)44-39(42)32-26-34-40(4)5/h36-37H,6-35H2,1-5H3
InChIKeyQEQMRZZPIGDUML-UHFFFAOYSA-N
MW624.05 g/mol
LogP11.60
Rot. Bonds34

About 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate

3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate (PubChem CID 166117799) has the molecular formula C39H77NO4 and a molecular weight of 624.05 g/mol. Its IUPAC name is 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate.

Molecular Properties

Compound Name3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
PubChem CID166117799
Molecular FormulaC39H77NO4
Molecular Weight624.05 g/mol
Exact Mass623.59
IUPAC Name3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
SMILESCCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C39H77NO4/c1-6-9-12-15-18-21-27-36(28-22-19-16-13-10-7-2)33-35-43-38(41)31-25-20-24-30-37(29-23-17-14-11-8-3)44-39(42)32-26-34-40(4)5/h36-37H,6-35H2,1-5H3
InChIKeyQEQMRZZPIGDUML-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

3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857

Frequently Asked Questions

What is the IUPAC name of 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate?
The IUPAC name of 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate (CID 166117799) is 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate.
What is the SMILES notation for 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate?
The canonical SMILES for 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate is CCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCCC(CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate?
The InChIKey is QEQMRZZPIGDUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO4/c1-6-9-12-15-18-21-27-36(28-22-19-16-13-10-7-2)33-35-43-38(41)31-25-20-24-30-37(29-23-17-14-11-8-3)44-39(42)32-26-34-40(4)5/h36-37H,6-35H2,1-5H3.
What are the key properties of 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate?
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate 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 3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate is sourced from PubChem (CID 166117799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).