7,7,7-trihydroxyheptan-2-one

C7H14O4 — CID 87744670

IUPAC7,7,7-trihydroxyheptan-2-one
SMILESCC(=O)CCCCC(O)(O)O
InChIInChI=1S/C7H14O4/c1-6(8)4-2-3-5-7(9,10)11/h9-11H,2-5H2,1H3
InChIKeyNTXZKRLUXMPJHO-UHFFFAOYSA-N
MW162.19 g/mol
LogP-0.23
Rot. Bonds5

About 7,7,7-trihydroxyheptan-2-one

7,7,7-trihydroxyheptan-2-one (PubChem CID 87744670) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is 7,7,7-trihydroxyheptan-2-one.

Molecular Properties

Compound Name7,7,7-trihydroxyheptan-2-one
PubChem CID87744670
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Name7,7,7-trihydroxyheptan-2-one
SMILESCC(=O)CCCCC(O)(O)O
InChIInChI=1S/C7H14O4/c1-6(8)4-2-3-5-7(9,10)11/h9-11H,2-5H2,1H3
InChIKeyNTXZKRLUXMPJHO-UHFFFAOYSA-N
XLogP-0.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

15,15-dimethylhexadecan-2-one
CID 19021221
7,7,7-trichloroheptan-2-one
CID 537392
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
16,16,16-trihydroxyhexadecanoic acid
CID 57274124
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
7,7-dimethyltridecan-2-one
CID 19931393
lithium 18,18,18-trihydroxyoctadecanoate
CID 175823461
CID 58391631
CID 58391631
molybdenum;octan-2-one;hydrate
CID 174900945
2-(tert-butyldiazenyl)heptan-2-ol;heptan-2-one
CID 88847025
6-hydroxy-6-methylnonan-2-one
CID 90772739

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trihydroxyheptan-2-one?
The IUPAC name of 7,7,7-trihydroxyheptan-2-one (CID 87744670) is 7,7,7-trihydroxyheptan-2-one.
What is the SMILES notation for 7,7,7-trihydroxyheptan-2-one?
The canonical SMILES for 7,7,7-trihydroxyheptan-2-one is CC(=O)CCCCC(O)(O)O.
What is the InChIKey of 7,7,7-trihydroxyheptan-2-one?
The InChIKey is NTXZKRLUXMPJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-6(8)4-2-3-5-7(9,10)11/h9-11H,2-5H2,1H3.
What are the key properties of 7,7,7-trihydroxyheptan-2-one?
7,7,7-trihydroxyheptan-2-one has a molecular weight of 162.19 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trihydroxyheptan-2-one is sourced from PubChem (CID 87744670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).