3-(3-hydroxyoctadecanoyloxy)decanoic acid

C28H54O5 — CID 175031364

IUPAC3-(3-hydroxyoctadecanoyloxy)decanoic acid
SMILESCCCCCCCCCCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)O
InChIInChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)23-28(32)33-26(24-27(30)31)22-20-17-8-6-4-2/h25-26,29H,3-24H2,1-2H3,(H,30,31)
InChIKeyJRVCBYVQECABMR-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.97
Rot. Bonds25

About 3-(3-hydroxyoctadecanoyloxy)decanoic acid

3-(3-hydroxyoctadecanoyloxy)decanoic acid (PubChem CID 175031364) has the molecular formula C28H54O5 and a molecular weight of 470.74 g/mol. Its IUPAC name is 3-(3-hydroxyoctadecanoyloxy)decanoic acid.

Molecular Properties

Compound Name3-(3-hydroxyoctadecanoyloxy)decanoic acid
PubChem CID175031364
Molecular FormulaC28H54O5
Molecular Weight470.74 g/mol
Exact Mass470.40
IUPAC Name3-(3-hydroxyoctadecanoyloxy)decanoic acid
SMILESCCCCCCCCCCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)O
InChIInChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)23-28(32)33-26(24-27(30)31)22-20-17-8-6-4-2/h25-26,29H,3-24H2,1-2H3,(H,30,31)
InChIKeyJRVCBYVQECABMR-UHFFFAOYSA-N
XLogP7.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.97
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-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
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-hydroxyoctadecanoyloxy)decanoic acid?
The IUPAC name of 3-(3-hydroxyoctadecanoyloxy)decanoic acid (CID 175031364) is 3-(3-hydroxyoctadecanoyloxy)decanoic acid.
What is the SMILES notation for 3-(3-hydroxyoctadecanoyloxy)decanoic acid?
The canonical SMILES for 3-(3-hydroxyoctadecanoyloxy)decanoic acid is CCCCCCCCCCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)O.
What is the InChIKey of 3-(3-hydroxyoctadecanoyloxy)decanoic acid?
The InChIKey is JRVCBYVQECABMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)23-28(32)33-26(24-27(30)31)22-20-17-8-6-4-2/h25-26,29H,3-24H2,1-2H3,(H,30,31).
What are the key properties of 3-(3-hydroxyoctadecanoyloxy)decanoic acid?
3-(3-hydroxyoctadecanoyloxy)decanoic acid has a molecular weight of 470.74 g/mol, XLogP of 7.97, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyoctadecanoyloxy)decanoic acid is sourced from PubChem (CID 175031364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).