1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one

C8H16O5 — CID 142633277

IUPAC1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one
SMILESO=C(CCC(O)O)CC(CO)CO
InChIInChI=1S/C8H16O5/c9-4-6(5-10)3-7(11)1-2-8(12)13/h6,8-10,12-13H,1-5H2
InChIKeyGHKAPRXDMMMXRY-UHFFFAOYSA-N
MW192.21 g/mol
LogP-1.36
Rot. Bonds7

About 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one

1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one (PubChem CID 142633277) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one.

Molecular Properties

Compound Name1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one
PubChem CID142633277
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one
SMILESO=C(CCC(O)O)CC(CO)CO
InChIInChI=1S/C8H16O5/c9-4-6(5-10)3-7(11)1-2-8(12)13/h6,8-10,12-13H,1-5H2
InChIKeyGHKAPRXDMMMXRY-UHFFFAOYSA-N
XLogP-1.36
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxy-6-methylheptan-4-one
CID 15935948
1-Hydroxy-2-methylheptan-4-one
CID 23500543
5-Ethyl-1,1-dihydroxyheptan-4-one
CID 89318622
8,8-Dihydroxy-7-methyloctan-4-one
CID 89428789
5-Ethyl-1-hydroxy-4-oxoheptan-1-olate
CID 90860435
1-Hydroxy-2,2-bis(hydroxymethyl)heptan-4-one
CID 160908664
[2-(Hydroxymethyl)-4-oxoheptyl] butanoate
CID 176865209
1-Hydroxy-2,6-dimethylheptan-4-one
CID 157270370
1-Hydroxy-2-(hydroxymethyl)octan-4-one
CID 159990980

Frequently Asked Questions

What is the IUPAC name of 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one?
The IUPAC name of 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one (CID 142633277) is 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one.
What is the SMILES notation for 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one?
The canonical SMILES for 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one is O=C(CCC(O)O)CC(CO)CO.
What is the InChIKey of 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one?
The InChIKey is GHKAPRXDMMMXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c9-4-6(5-10)3-7(11)1-2-8(12)13/h6,8-10,12-13H,1-5H2.
What are the key properties of 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one?
1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one has a molecular weight of 192.21 g/mol, XLogP of -1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one is sourced from PubChem (CID 142633277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).