5,6-dihydroxyhexyl hexanoate

C12H24O4 — CID 87107666

IUPAC5,6-dihydroxyhexyl hexanoate
SMILESCCCCCC(=O)OCCCCC(O)CO
InChIInChI=1S/C12H24O4/c1-2-3-4-8-12(15)16-9-6-5-7-11(14)10-13/h11,13-14H,2-10H2,1H3
InChIKeyFIVMJJIAJBIPKR-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.63
Rot. Bonds10

About 5,6-dihydroxyhexyl hexanoate

5,6-dihydroxyhexyl hexanoate (PubChem CID 87107666) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 5,6-dihydroxyhexyl hexanoate.

Molecular Properties

Compound Name5,6-dihydroxyhexyl hexanoate
PubChem CID87107666
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name5,6-dihydroxyhexyl hexanoate
SMILESCCCCCC(=O)OCCCCC(O)CO
InChIInChI=1S/C12H24O4/c1-2-3-4-8-12(15)16-9-6-5-7-11(14)10-13/h11,13-14H,2-10H2,1H3
InChIKeyFIVMJJIAJBIPKR-UHFFFAOYSA-N
XLogP1.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dihydroxyhexyl hexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxyhexyl hexanoate?
The IUPAC name of 5,6-dihydroxyhexyl hexanoate (CID 87107666) is 5,6-dihydroxyhexyl hexanoate.
What is the SMILES notation for 5,6-dihydroxyhexyl hexanoate?
The canonical SMILES for 5,6-dihydroxyhexyl hexanoate is CCCCCC(=O)OCCCCC(O)CO.
What is the InChIKey of 5,6-dihydroxyhexyl hexanoate?
The InChIKey is FIVMJJIAJBIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-2-3-4-8-12(15)16-9-6-5-7-11(14)10-13/h11,13-14H,2-10H2,1H3.
What are the key properties of 5,6-dihydroxyhexyl hexanoate?
5,6-dihydroxyhexyl hexanoate has a molecular weight of 232.32 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxyhexyl hexanoate is sourced from PubChem (CID 87107666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).