1,1,1-trihydroxyhexan-3-one

C6H12O4 — CID 141193934

IUPAC1,1,1-trihydroxyhexan-3-one
SMILESCCCC(=O)CC(O)(O)O
InChIInChI=1S/C6H12O4/c1-2-3-5(7)4-6(8,9)10/h8-10H,2-4H2,1H3
InChIKeyIFXNBZOEPTVXHR-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.62
Rot. Bonds4

About 1,1,1-trihydroxyhexan-3-one

1,1,1-trihydroxyhexan-3-one (PubChem CID 141193934) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 1,1,1-trihydroxyhexan-3-one.

Molecular Properties

Compound Name1,1,1-trihydroxyhexan-3-one
PubChem CID141193934
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name1,1,1-trihydroxyhexan-3-one
SMILESCCCC(=O)CC(O)(O)O
InChIInChI=1S/C6H12O4/c1-2-3-5(7)4-6(8,9)10/h8-10H,2-4H2,1H3
InChIKeyIFXNBZOEPTVXHR-UHFFFAOYSA-N
XLogP-0.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.62
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

1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one
CID 153345536
8,8,8-trihydroxyoctan-4-one
CID 87745224
heptane-2,4-dione;palladium(2+)
CID 21417766
bis(heptane-2,4-dione);platinum
CID 158167242
6-methyl-6-phenyloctan-4-one
CID 142684027
hexan-3-one
CID 135973484
tridecane-4,10-dione
CID 158766358
6-ethyl-6-propyldecan-4-one
CID 19931440
6-(4-fluoro-3-methylphenyl)-6-hydroxynonan-4-one
CID 176969201
2,2-dihydroxyhexacosan-4-one
CID 141351870
butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate
CID 87455397
methanol;octan-4-one
CID 174820687

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trihydroxyhexan-3-one?
The IUPAC name of 1,1,1-trihydroxyhexan-3-one (CID 141193934) is 1,1,1-trihydroxyhexan-3-one.
What is the SMILES notation for 1,1,1-trihydroxyhexan-3-one?
The canonical SMILES for 1,1,1-trihydroxyhexan-3-one is CCCC(=O)CC(O)(O)O.
What is the InChIKey of 1,1,1-trihydroxyhexan-3-one?
The InChIKey is IFXNBZOEPTVXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-2-3-5(7)4-6(8,9)10/h8-10H,2-4H2,1H3.
What are the key properties of 1,1,1-trihydroxyhexan-3-one?
1,1,1-trihydroxyhexan-3-one has a molecular weight of 148.16 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trihydroxyhexan-3-one is sourced from PubChem (CID 141193934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).