3-(3-hydroxydecanoyloxy)hexadecanoic acid

C26H50O5 — CID 139584015

IUPAC3-(3-hydroxydecanoyloxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)OC(=O)CC(O)CCCCCCC
InChIInChI=1S/C26H50O5/c1-3-5-7-9-10-11-12-13-14-16-18-20-24(22-25(28)29)31-26(30)21-23(27)19-17-15-8-6-4-2/h23-24,27H,3-22H2,1-2H3,(H,28,29)
InChIKeyBUQWHYVAPSQDMM-UHFFFAOYSA-N
MW442.68 g/mol
LogP7.19
Rot. Bonds23

About 3-(3-hydroxydecanoyloxy)hexadecanoic acid

3-(3-hydroxydecanoyloxy)hexadecanoic acid (PubChem CID 139584015) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is 3-(3-hydroxydecanoyloxy)hexadecanoic acid.

Molecular Properties

Compound Name3-(3-hydroxydecanoyloxy)hexadecanoic acid
PubChem CID139584015
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name3-(3-hydroxydecanoyloxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)OC(=O)CC(O)CCCCCCC
InChIInChI=1S/C26H50O5/c1-3-5-7-9-10-11-12-13-14-16-18-20-24(22-25(28)29)31-26(30)21-23(27)19-17-15-8-6-4-2/h23-24,27H,3-22H2,1-2H3,(H,28,29)
InChIKeyBUQWHYVAPSQDMM-UHFFFAOYSA-N
XLogP7.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
CID 90927786
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxydecanoyloxy)hexadecanoic acid?
The IUPAC name of 3-(3-hydroxydecanoyloxy)hexadecanoic acid (CID 139584015) is 3-(3-hydroxydecanoyloxy)hexadecanoic acid.
What is the SMILES notation for 3-(3-hydroxydecanoyloxy)hexadecanoic acid?
The canonical SMILES for 3-(3-hydroxydecanoyloxy)hexadecanoic acid is CCCCCCCCCCCCCC(CC(=O)O)OC(=O)CC(O)CCCCCCC.
What is the InChIKey of 3-(3-hydroxydecanoyloxy)hexadecanoic acid?
The InChIKey is BUQWHYVAPSQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-3-5-7-9-10-11-12-13-14-16-18-20-24(22-25(28)29)31-26(30)21-23(27)19-17-15-8-6-4-2/h23-24,27H,3-22H2,1-2H3,(H,28,29).
What are the key properties of 3-(3-hydroxydecanoyloxy)hexadecanoic acid?
3-(3-hydroxydecanoyloxy)hexadecanoic acid has a molecular weight of 442.68 g/mol, XLogP of 7.19, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxydecanoyloxy)hexadecanoic acid is sourced from PubChem (CID 139584015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).