2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione

C12H20O6 — CID 140574837

IUPAC2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione
SMILESCC(O)CCCC1(O)OC(=O)CCCCC(=O)O1
InChIInChI=1S/C12H20O6/c1-9(13)5-4-8-12(16)17-10(14)6-2-3-7-11(15)18-12/h9,13,16H,2-8H2,1H3
InChIKeyZFMMBZVFJLFDJZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.84
Rot. Bonds4

About 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione

2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione (PubChem CID 140574837) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione.

Molecular Properties

Compound Name2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione
PubChem CID140574837
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione
SMILESCC(O)CCCC1(O)OC(=O)CCCCC(=O)O1
InChIInChI=1S/C12H20O6/c1-9(13)5-4-8-12(16)17-10(14)6-2-3-7-11(15)18-12/h9,13,16H,2-8H2,1H3
InChIKeyZFMMBZVFJLFDJZ-UHFFFAOYSA-N
XLogP0.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Propylene glycol adipate
CID 129631791
2-Hydroxy-2-(5-hydroxypentyl)-1,3-dioxonane-4,9-dione
CID 129826876
1,4-Butanediol adipate
CID 129861744
1,3-Butanediol adipate
CID 129861770
Xylitol adipate
CID 164185937
Propan-2-yloxycarbonyl 6-hydroxyhexanoate
CID 11183556
6-(5-Hydroxyhexoxy)-6-oxohexanoic acid
CID 19873265
5-Hydroxypentyl 5-methoxyhexanoate
CID 23189814
4-Hydroxybutan-2-yloxycarbonyl hexanoate
CID 56632221
Bis(6-hydroxyhexan-2-yl) hexanedioate
CID 57127239
5-(5-Hydroxyhexanoyloxy)pentanoic acid
CID 57306838
5,6-Dihydroxyhexyl hexanoate
CID 87107666

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione?
The IUPAC name of 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione (CID 140574837) is 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione.
What is the SMILES notation for 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione?
The canonical SMILES for 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione is CC(O)CCCC1(O)OC(=O)CCCCC(=O)O1.
What is the InChIKey of 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione?
The InChIKey is ZFMMBZVFJLFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-9(13)5-4-8-12(16)17-10(14)6-2-3-7-11(15)18-12/h9,13,16H,2-8H2,1H3.
What are the key properties of 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione?
2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione has a molecular weight of 260.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione is sourced from PubChem (CID 140574837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).