5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one

C8H16O4 — CID 22337829

IUPAC5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one
SMILESCC(=O)C(CCO)CC(O)CO
InChIInChI=1S/C8H16O4/c1-6(11)7(2-3-9)4-8(12)5-10/h7-10,12H,2-5H2,1H3
InChIKeyRNLRWGZDHNEGMQ-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.68
Rot. Bonds6

About 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one

5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one (PubChem CID 22337829) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one.

Molecular Properties

Compound Name5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one
PubChem CID22337829
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one
SMILESCC(=O)C(CCO)CC(O)CO
InChIInChI=1S/C8H16O4/c1-6(11)7(2-3-9)4-8(12)5-10/h7-10,12H,2-5H2,1H3
InChIKeyRNLRWGZDHNEGMQ-UHFFFAOYSA-N
XLogP-0.68
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 ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one?
The IUPAC name of 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one (CID 22337829) is 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one.
What is the SMILES notation for 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one?
The canonical SMILES for 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one is CC(=O)C(CCO)CC(O)CO.
What is the InChIKey of 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one?
The InChIKey is RNLRWGZDHNEGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(11)7(2-3-9)4-8(12)5-10/h7-10,12H,2-5H2,1H3.
What are the key properties of 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one?
5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one has a molecular weight of 176.21 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3-(2-hydroxyethyl)hexan-2-one is sourced from PubChem (CID 22337829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).