3-(3-hydroxydecanoyloxy)decanoic acid

C20H38O5 — CID 52921681

IUPAC3-(3-hydroxydecanoyloxy)decanoic acid
SMILESCCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)O
InChIInChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)
InChIKeyZFPAFAWFRTWCSK-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.84
Rot. Bonds17

About 3-(3-hydroxydecanoyloxy)decanoic acid

3-(3-hydroxydecanoyloxy)decanoic acid (PubChem CID 52921681) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-(3-hydroxydecanoyloxy)decanoic acid.

Molecular Properties

Compound Name3-(3-hydroxydecanoyloxy)decanoic acid
PubChem CID52921681
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name3-(3-hydroxydecanoyloxy)decanoic acid
SMILESCCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)O
InChIInChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)
InChIKeyZFPAFAWFRTWCSK-UHFFFAOYSA-N
XLogP4.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxydecanoyloxy)decanoic acid?
The IUPAC name of 3-(3-hydroxydecanoyloxy)decanoic acid (CID 52921681) is 3-(3-hydroxydecanoyloxy)decanoic acid.
What is the SMILES notation for 3-(3-hydroxydecanoyloxy)decanoic acid?
The canonical SMILES for 3-(3-hydroxydecanoyloxy)decanoic acid is CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)O.
What is the InChIKey of 3-(3-hydroxydecanoyloxy)decanoic acid?
The InChIKey is ZFPAFAWFRTWCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-hydroxydecanoyloxy)decanoic acid?
3-(3-hydroxydecanoyloxy)decanoic acid has a molecular weight of 358.52 g/mol, XLogP of 4.84, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxydecanoyloxy)decanoic acid is sourced from PubChem (CID 52921681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).