8,8,8-trihydroxyoctan-4-one

C8H16O4 — CID 87745224

IUPAC8,8,8-trihydroxyoctan-4-one
SMILESCCCC(=O)CCCC(O)(O)O
InChIInChI=1S/C8H16O4/c1-2-4-7(9)5-3-6-8(10,11)12/h10-12H,2-6H2,1H3
InChIKeyXIDVYXWHTILXHU-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.16
Rot. Bonds6

About 8,8,8-trihydroxyoctan-4-one

8,8,8-trihydroxyoctan-4-one (PubChem CID 87745224) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 8,8,8-trihydroxyoctan-4-one.

Molecular Properties

Compound Name8,8,8-trihydroxyoctan-4-one
PubChem CID87745224
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name8,8,8-trihydroxyoctan-4-one
SMILESCCCC(=O)CCCC(O)(O)O
InChIInChI=1S/C8H16O4/c1-2-4-7(9)5-3-6-8(10,11)12/h10-12H,2-6H2,1H3
InChIKeyXIDVYXWHTILXHU-UHFFFAOYSA-N
XLogP0.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8,8-dimethylnonan-4-one
CID 61481441
tridecane-4,10-dione
CID 158766358
methanol;octan-4-one
CID 174820687
tridecane-4,9-dione
CID 166698782
icosane-4,15-dione
CID 123287171
1,1,1-trihydroxyhexan-3-one
CID 141193934
octadecan-4-one
CID 551672
8-cyclohexyloctan-4-one
CID 143863986
6-oxononanoic acid
CID 5282981
1-hydroxyundecane-3,8-dione
CID 134266398
methanamine;nonan-4-one
CID 174439685
8-bromooctan-4-one
CID 15442624

Frequently Asked Questions

What is the IUPAC name of 8,8,8-trihydroxyoctan-4-one?
The IUPAC name of 8,8,8-trihydroxyoctan-4-one (CID 87745224) is 8,8,8-trihydroxyoctan-4-one.
What is the SMILES notation for 8,8,8-trihydroxyoctan-4-one?
The canonical SMILES for 8,8,8-trihydroxyoctan-4-one is CCCC(=O)CCCC(O)(O)O.
What is the InChIKey of 8,8,8-trihydroxyoctan-4-one?
The InChIKey is XIDVYXWHTILXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-4-7(9)5-3-6-8(10,11)12/h10-12H,2-6H2,1H3.
What are the key properties of 8,8,8-trihydroxyoctan-4-one?
8,8,8-trihydroxyoctan-4-one has a molecular weight of 176.21 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trihydroxyoctan-4-one is sourced from PubChem (CID 87745224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).