3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid

C28H54O7 — CID 90927786

IUPAC3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
SMILESCCCC(O)CCCCCCCC(O)CC(=O)OC(CCCCCCCC(O)CCC)CC(=O)O
InChIInChI=1S/C28H54O7/c1-3-15-23(29)17-11-7-5-9-13-19-25(31)21-28(34)35-26(22-27(32)33)20-14-10-6-8-12-18-24(30)16-4-2/h23-26,29-31H,3-22H2,1-2H3,(H,32,33)
InChIKeyWYEOMFAWZWXDTB-UHFFFAOYSA-N
MW502.73 g/mol
LogP5.91
Rot. Bonds25

About 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid

3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid (PubChem CID 90927786) has the molecular formula C28H54O7 and a molecular weight of 502.73 g/mol. Its IUPAC name is 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid.

Molecular Properties

Compound Name3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
PubChem CID90927786
Molecular FormulaC28H54O7
Molecular Weight502.73 g/mol
Exact Mass502.39
IUPAC Name3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
SMILESCCCC(O)CCCCCCCC(O)CC(=O)OC(CCCCCCCC(O)CCC)CC(=O)O
InChIInChI=1S/C28H54O7/c1-3-15-23(29)17-11-7-5-9-13-19-25(31)21-28(34)35-26(22-27(32)33)20-14-10-6-8-12-18-24(30)16-4-2/h23-26,29-31H,3-22H2,1-2H3,(H,32,33)
InChIKeyWYEOMFAWZWXDTB-UHFFFAOYSA-N
XLogP5.91
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid
CID 102404184
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-nonanoyloxydodecanoic acid
CID 171117444
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-icosanoyloxynonanoic acid
CID 171117466

Frequently Asked Questions

What is the IUPAC name of 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid?
The IUPAC name of 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid (CID 90927786) is 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid.
What is the SMILES notation for 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid?
The canonical SMILES for 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid is CCCC(O)CCCCCCCC(O)CC(=O)OC(CCCCCCCC(O)CCC)CC(=O)O.
What is the InChIKey of 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid?
The InChIKey is WYEOMFAWZWXDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O7/c1-3-15-23(29)17-11-7-5-9-13-19-25(31)21-28(34)35-26(22-27(32)33)20-14-10-6-8-12-18-24(30)16-4-2/h23-26,29-31H,3-22H2,1-2H3,(H,32,33).
What are the key properties of 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid?
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid has a molecular weight of 502.73 g/mol, XLogP of 5.91, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid is sourced from PubChem (CID 90927786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).