2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione

C10H16O6 — CID 134158884

IUPAC2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione
SMILESCCC(O)(CC)C1(O)OC(=O)CCC(=O)O1
InChIInChI=1S/C10H16O6/c1-3-9(13,4-2)10(14)15-7(11)5-6-8(12)16-10/h13-14H,3-6H2,1-2H3
InChIKeyUNWQHWJEDPPPKO-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.06
Rot. Bonds3

About 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione

2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione (PubChem CID 134158884) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione.

Molecular Properties

Compound Name2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione
PubChem CID134158884
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione
SMILESCCC(O)(CC)C1(O)OC(=O)CCC(=O)O1
InChIInChI=1S/C10H16O6/c1-3-9(13,4-2)10(14)15-7(11)5-6-8(12)16-10/h13-14H,3-6H2,1-2H3
InChIKeyUNWQHWJEDPPPKO-UHFFFAOYSA-N
XLogP0.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2-(3-hydroxyheptan-3-yl)-1,3-dioxonane-4,9-dione
CID 140574841
2-hydroxy-2-propyl-1,3-dioxonane-4,9-dione
CID 139642366
5-(2-hydroxy-2-methylpropyl)-5-methyloxolan-2-one
CID 174285026
2,2-diethyl-1,3-dioxocane-4,8-dione
CID 70532987
2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione
CID 171058553
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione
CID 142771087
2-hydroxy-2-(2-hydroxy-4,13-dioxo-1,3-dioxacyclotridec-2-yl)-1,3-dioxacyclotridecane-4,13-dione
CID 139914308
1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175143575
[2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium
CID 91105268
2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione
CID 140574770
5,5-dimethyloxolan-2-one;4-hydroxy-4-methylpentanal
CID 159793073

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione?
The IUPAC name of 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione (CID 134158884) is 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione.
What is the SMILES notation for 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione?
The canonical SMILES for 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione is CCC(O)(CC)C1(O)OC(=O)CCC(=O)O1.
What is the InChIKey of 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione?
The InChIKey is UNWQHWJEDPPPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-3-9(13,4-2)10(14)15-7(11)5-6-8(12)16-10/h13-14H,3-6H2,1-2H3.
What are the key properties of 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione?
2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione has a molecular weight of 232.23 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione is sourced from PubChem (CID 134158884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).