14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid

C32H61NO6 — CID 176756142

IUPAC14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid
SMILESCCCCCCCCCC(=O)OCC(C)(C)CCCCC(CCCCCCC(=O)O)OC(=O)CCCN(C)C
InChIInChI=1S/C32H61NO6/c1-6-7-8-9-10-11-16-23-30(36)38-27-32(2,3)25-18-17-21-28(20-14-12-13-15-22-29(34)35)39-31(37)24-19-26-33(4)5/h28H,6-27H2,1-5H3,(H,34,35)
InChIKeySAZGQHQWAQXGAA-UHFFFAOYSA-N
MW555.84 g/mol
LogP7.94
Rot. Bonds27

About 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid

14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid (PubChem CID 176756142) has the molecular formula C32H61NO6 and a molecular weight of 555.84 g/mol. Its IUPAC name is 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid.

Molecular Properties

Compound Name14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid
PubChem CID176756142
Molecular FormulaC32H61NO6
Molecular Weight555.84 g/mol
Exact Mass555.45
IUPAC Name14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid
SMILESCCCCCCCCCC(=O)OCC(C)(C)CCCCC(CCCCCCC(=O)O)OC(=O)CCCN(C)C
InChIInChI=1S/C32H61NO6/c1-6-7-8-9-10-11-16-23-30(36)38-27-32(2,3)25-18-17-21-28(20-14-12-13-15-22-29(34)35)39-31(37)24-19-26-33(4)5/h28H,6-27H2,1-5H3,(H,34,35)
InChIKeySAZGQHQWAQXGAA-UHFFFAOYSA-N
XLogP7.94
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.84
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
CID 176756084
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate
CID 170176465
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
9-hexadecanoyloxyicosanoic acid
CID 133048891
14-tetradecanoyloxytetracosanoic acid
CID 133048459

Frequently Asked Questions

What is the IUPAC name of 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid?
The IUPAC name of 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid (CID 176756142) is 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid.
What is the SMILES notation for 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid?
The canonical SMILES for 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid is CCCCCCCCCC(=O)OCC(C)(C)CCCCC(CCCCCCC(=O)O)OC(=O)CCCN(C)C.
What is the InChIKey of 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid?
The InChIKey is SAZGQHQWAQXGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61NO6/c1-6-7-8-9-10-11-16-23-30(36)38-27-32(2,3)25-18-17-21-28(20-14-12-13-15-22-29(34)35)39-31(37)24-19-26-33(4)5/h28H,6-27H2,1-5H3,(H,34,35).
What are the key properties of 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid?
14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid has a molecular weight of 555.84 g/mol, XLogP of 7.94, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid is sourced from PubChem (CID 176756142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).