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

C10H16O6 — CID 171058553

IUPAC2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione
SMILESCC(CCO)CC1(O)OC(=O)CCC(=O)O1
InChIInChI=1S/C10H16O6/c1-7(4-5-11)6-10(14)15-8(12)2-3-9(13)16-10/h7,11,14H,2-6H2,1H3
InChIKeyVAAYTNLOGFJUOK-UHFFFAOYSA-N
MW232.23 g/mol
LogP-0.08
Rot. Bonds4

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

2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione (PubChem CID 171058553) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione.

Molecular Properties

Compound Name2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione
PubChem CID171058553
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione
SMILESCC(CCO)CC1(O)OC(=O)CCC(=O)O1
InChIInChI=1S/C10H16O6/c1-7(4-5-11)6-10(14)15-8(12)2-3-9(13)16-10/h7,11,14H,2-6H2,1H3
InChIKeyVAAYTNLOGFJUOK-UHFFFAOYSA-N
XLogP-0.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione
CID 140574837
2-hydroxy-2-propyl-1,3-dioxonane-4,9-dione
CID 139642366
1-(4-hydroxy-2-methylbutyl)piperidine-2,6-dione
CID 66107801
2-hydroxy-2-(3-hydroxypentan-3-yl)-1,3-dioxepane-4,7-dione
CID 134158884
1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one
CID 104550322
2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate
CID 157123376
4-fluoro-3-methylbutan-1-ol
CID 22000521
4-(4-hydroxy-2-methylbutyl)thiomorpholine-3,5-dione
CID 104570934
5-(4,8-dimethylnonyl)-5-methyloxolan-2-one
CID 567139
2-(2-hydroxybutyl)-2-(2-hydroxy-4,9-dioxo-1,3-dioxonan-2-yl)-1,3-dioxonane-4,9-dione
CID 140574770
(6S)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 14165937
(6R)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 129388764

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione?
The IUPAC name of 2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione (CID 171058553) is 2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione.
What is the SMILES notation for 2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione?
The canonical SMILES for 2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione is CC(CCO)CC1(O)OC(=O)CCC(=O)O1.
What is the InChIKey of 2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione?
The InChIKey is VAAYTNLOGFJUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-7(4-5-11)6-10(14)15-8(12)2-3-9(13)16-10/h7,11,14H,2-6H2,1H3.
What are the key properties of 2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione?
2-hydroxy-2-(4-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione has a molecular weight of 232.23 g/mol, XLogP of -0.08, 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-hydroxy-2-methylbutyl)-1,3-dioxepane-4,7-dione is sourced from PubChem (CID 171058553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).