4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate

C39H77NO4 — CID 166117792

IUPAC4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
SMILESCCCCCCCCC(CCCCCCCC)CCCOC(=O)CCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C39H77NO4/c1-6-9-12-15-18-20-27-36(28-21-19-16-13-10-7-2)29-26-35-43-38(41)32-24-23-31-37(30-22-17-14-11-8-3)44-39(42)33-25-34-40(4)5/h36-37H,6-35H2,1-5H3
InChIKeyBAXZENSJQWYBLE-UHFFFAOYSA-N
MW624.05 g/mol
LogP11.60
Rot. Bonds34

About 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate

4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate (PubChem CID 166117792) has the molecular formula C39H77NO4 and a molecular weight of 624.05 g/mol. Its IUPAC name is 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate.

Molecular Properties

Compound Name4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
PubChem CID166117792
Molecular FormulaC39H77NO4
Molecular Weight624.05 g/mol
Exact Mass623.59
IUPAC Name4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
SMILESCCCCCCCCC(CCCCCCCC)CCCOC(=O)CCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C39H77NO4/c1-6-9-12-15-18-20-27-36(28-21-19-16-13-10-7-2)29-26-35-43-38(41)32-24-23-31-37(30-22-17-14-11-8-3)44-39(42)33-25-34-40(4)5/h36-37H,6-35H2,1-5H3
InChIKeyBAXZENSJQWYBLE-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-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
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
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
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

Frequently Asked Questions

What is the IUPAC name of 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate?
The IUPAC name of 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate (CID 166117792) is 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate.
What is the SMILES notation for 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate?
The canonical SMILES for 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate is CCCCCCCCC(CCCCCCCC)CCCOC(=O)CCCCC(CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate?
The InChIKey is BAXZENSJQWYBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO4/c1-6-9-12-15-18-20-27-36(28-21-19-16-13-10-7-2)29-26-35-43-38(41)32-24-23-31-37(30-22-17-14-11-8-3)44-39(42)33-25-34-40(4)5/h36-37H,6-35H2,1-5H3.
What are the key properties of 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate?
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate 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 4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate is sourced from PubChem (CID 166117792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).