octane-1,3,6,8-tetracarboxylic acid

C12H18O8 — CID 89155877

IUPACoctane-1,3,6,8-tetracarboxylic acid
SMILESO=C(O)CCC(CCC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c13-9(14)5-3-7(11(17)18)1-2-8(12(19)20)4-6-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKMNGAOBSPDURMO-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.90
Rot. Bonds11

About octane-1,3,6,8-tetracarboxylic acid

octane-1,3,6,8-tetracarboxylic acid (PubChem CID 89155877) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is octane-1,3,6,8-tetracarboxylic acid.

Molecular Properties

Compound Nameoctane-1,3,6,8-tetracarboxylic acid
PubChem CID89155877
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Nameoctane-1,3,6,8-tetracarboxylic acid
SMILESO=C(O)CCC(CCC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c13-9(14)5-3-7(11(17)18)1-2-8(12(19)20)4-6-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKMNGAOBSPDURMO-UHFFFAOYSA-N
XLogP0.90
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
CID 11069608
2-heptylpentanedioic acid
CID 18353896
icosane-1,3,7-tricarboxylic acid
CID 141268495
henicosane-1,11,21-tricarboxylic acid
CID 12632759
5-amino-2-(3-amino-3-oxopropyl)-5-oxopentanoic acid
CID 100986466
(2S)-2-sulfanylpentanedioic acid
CID 87305291
hex-5-ene-1,3,5-tricarboxylic acid
CID 19981164
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
2-oct-7-enylpentanedioic acid
CID 45359271
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524

Frequently Asked Questions

What is the IUPAC name of octane-1,3,6,8-tetracarboxylic acid?
The IUPAC name of octane-1,3,6,8-tetracarboxylic acid (CID 89155877) is octane-1,3,6,8-tetracarboxylic acid.
What is the SMILES notation for octane-1,3,6,8-tetracarboxylic acid?
The canonical SMILES for octane-1,3,6,8-tetracarboxylic acid is O=C(O)CCC(CCC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of octane-1,3,6,8-tetracarboxylic acid?
The InChIKey is KMNGAOBSPDURMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c13-9(14)5-3-7(11(17)18)1-2-8(12(19)20)4-6-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of octane-1,3,6,8-tetracarboxylic acid?
octane-1,3,6,8-tetracarboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 0.90, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,3,6,8-tetracarboxylic acid is sourced from PubChem (CID 89155877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).