2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione

C12H20O6 — CID 140942877

IUPAC2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione
SMILESCC(O)CC(C)(O)C1OC(=O)CCCCC(=O)O1
InChIInChI=1S/C12H20O6/c1-8(13)7-12(2,16)11-17-9(14)5-3-4-6-10(15)18-11/h8,11,13,16H,3-7H2,1-2H3
InChIKeyPJSFQJFRKPAISK-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.49
Rot. Bonds3

About 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione

2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione (PubChem CID 140942877) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione.

Molecular Properties

Compound Name2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione
PubChem CID140942877
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione
SMILESCC(O)CC(C)(O)C1OC(=O)CCCCC(=O)O1
InChIInChI=1S/C12H20O6/c1-8(13)7-12(2,16)11-17-9(14)5-3-4-6-10(15)18-11/h8,11,13,16H,3-7H2,1-2H3
InChIKeyPJSFQJFRKPAISK-UHFFFAOYSA-N
XLogP0.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-1,3-dioxacyclotridecane-4,13-dione
CID 140975649
6-(2,4-dihydroxypentyl)oxan-2-one
CID 162814553
2,3-dipropyl-1,4-dioxacyclotetradecane-5,14-dione
CID 139948458
2-(cyclohexen-1-yl)pentane-2,4-diol
CID 14546133
2-ethyl-1,3-dioxocane-4,8-dione
CID 154262703
(5S)-5-(2-hydroxypropan-2-yl)oxolan-2-one
CID 12872230
(6R)-6-(3-methylbutanoyl)oxan-2-one
CID 157301081
4-methylheptane-2,4,6-triol
CID 90439710
2-methylpentane-2,4-diol
CID 7870
6-tert-butyloxan-2-one;ethane
CID 144908512
(7S)-7-hydroxyoxepan-2-one
CID 131065428
2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione
CID 140574837

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione?
The IUPAC name of 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione (CID 140942877) is 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione.
What is the SMILES notation for 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione?
The canonical SMILES for 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione is CC(O)CC(C)(O)C1OC(=O)CCCCC(=O)O1.
What is the InChIKey of 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione?
The InChIKey is PJSFQJFRKPAISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-8(13)7-12(2,16)11-17-9(14)5-3-4-6-10(15)18-11/h8,11,13,16H,3-7H2,1-2H3.
What are the key properties of 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione?
2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione has a molecular weight of 260.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dihydroxypentan-2-yl)-1,3-dioxonane-4,9-dione is sourced from PubChem (CID 140942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).