2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid

C8H10O7 — CID 118194313

IUPAC2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid
SMILESO=C(O)CC1(O)CC(=O)OCCOC1=O
InChIInChI=1S/C8H10O7/c9-5(10)3-8(13)4-6(11)14-1-2-15-7(8)12/h13H,1-4H2,(H,9,10)
InChIKeyTVSDDTGQCJSGCC-UHFFFAOYSA-N
MW218.16 g/mol
LogP-1.32
Rot. Bonds2

About 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid

2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid (PubChem CID 118194313) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid.

Molecular Properties

Compound Name2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid
PubChem CID118194313
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid
SMILESO=C(O)CC1(O)CC(=O)OCCOC1=O
InChIInChI=1S/C8H10O7/c9-5(10)3-8(13)4-6(11)14-1-2-15-7(8)12/h13H,1-4H2,(H,9,10)
InChIKeyTVSDDTGQCJSGCC-UHFFFAOYSA-N
XLogP-1.32
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Triethyl Citrate
CID 6506
Tributyl Citrate
CID 6507
Trimethyl citrate
CID 74112
Diethyl Citrate
CID 15384083
Glyceryl monocitrate
CID 3033853
1-Isopropyl citrate
CID 9816081
1,2-Dimethyl 2-hydroxy-1,2,3-propanetricarboxylate
CID 253213
Triisopropyl Citrate
CID 9905074
2-Isopropyl citrate
CID 57483158
2-Hydroxy-1,2,3-propanetricarboxylic acid 2-methyl ester
CID 12566215
1-Methyl 2-hydroxy-1,2,3-propanetricarboxylate
CID 378532
Tripropyl citrate
CID 74113

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid?
The IUPAC name of 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid (CID 118194313) is 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid.
What is the SMILES notation for 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid?
The canonical SMILES for 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid is O=C(O)CC1(O)CC(=O)OCCOC1=O.
What is the InChIKey of 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid?
The InChIKey is TVSDDTGQCJSGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7/c9-5(10)3-8(13)4-6(11)14-1-2-15-7(8)12/h13H,1-4H2,(H,9,10).
What are the key properties of 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid?
2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid has a molecular weight of 218.16 g/mol, XLogP of -1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid is sourced from PubChem (CID 118194313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).