octane-1,2,5,6-tetracarboxylic acid

C12H18O8 — CID 22439322

IUPACoctane-1,2,5,6-tetracarboxylic acid
SMILESCCC(C(=O)O)C(CCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c1-2-7(11(17)18)8(12(19)20)4-3-6(10(15)16)5-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyQBGHNWFCCJBVAS-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.75
Rot. Bonds10

About octane-1,2,5,6-tetracarboxylic acid

octane-1,2,5,6-tetracarboxylic acid (PubChem CID 22439322) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is octane-1,2,5,6-tetracarboxylic acid.

Molecular Properties

Compound Nameoctane-1,2,5,6-tetracarboxylic acid
PubChem CID22439322
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Nameoctane-1,2,5,6-tetracarboxylic acid
SMILESCCC(C(=O)O)C(CCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c1-2-7(11(17)18)8(12(19)20)4-3-6(10(15)16)5-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyQBGHNWFCCJBVAS-UHFFFAOYSA-N
XLogP0.75
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-propylbutanedioic acid
CID 12648185
(2S)-2-ethylbutanedioic acid
CID 6997245
2-ethyl-3-(3-methylbutyl)butanedioic acid
CID 174966498
hexane-1,2,5-tricarboxylic acid
CID 14251275
(2R)-2-ethyl-5-hydroxyheptanedioic acid
CID 59616410
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734

Frequently Asked Questions

What is the IUPAC name of octane-1,2,5,6-tetracarboxylic acid?
The IUPAC name of octane-1,2,5,6-tetracarboxylic acid (CID 22439322) is octane-1,2,5,6-tetracarboxylic acid.
What is the SMILES notation for octane-1,2,5,6-tetracarboxylic acid?
The canonical SMILES for octane-1,2,5,6-tetracarboxylic acid is CCC(C(=O)O)C(CCC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of octane-1,2,5,6-tetracarboxylic acid?
The InChIKey is QBGHNWFCCJBVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-2-7(11(17)18)8(12(19)20)4-3-6(10(15)16)5-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of octane-1,2,5,6-tetracarboxylic acid?
octane-1,2,5,6-tetracarboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 0.75, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,2,5,6-tetracarboxylic acid is sourced from PubChem (CID 22439322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).