3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one

C9H18O5 — CID 88636560

IUPAC3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one
SMILESCC(=O)C(CC(O)CO)CC(O)CO
InChIInChI=1S/C9H18O5/c1-6(12)7(2-8(13)4-10)3-9(14)5-11/h7-11,13-14H,2-5H2,1H3
InChIKeyPEAVBISWJRUHBK-UHFFFAOYSA-N
MW206.24 g/mol
LogP-1.32
Rot. Bonds7

About 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one

3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one (PubChem CID 88636560) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one
PubChem CID88636560
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one
SMILESCC(=O)C(CC(O)CO)CC(O)CO
InChIInChI=1S/C9H18O5/c1-6(12)7(2-8(13)4-10)3-9(14)5-11/h7-11,13-14H,2-5H2,1H3
InChIKeyPEAVBISWJRUHBK-UHFFFAOYSA-N
XLogP-1.32
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one?
The IUPAC name of 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one (CID 88636560) is 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one is CC(=O)C(CC(O)CO)CC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one?
The InChIKey is PEAVBISWJRUHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-6(12)7(2-8(13)4-10)3-9(14)5-11/h7-11,13-14H,2-5H2,1H3.
What are the key properties of 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one?
3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one has a molecular weight of 206.24 g/mol, XLogP of -1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-5,6-dihydroxyhexan-2-one is sourced from PubChem (CID 88636560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).