octane-1,1,1,8-tetracarboxylic acid

C12H18O8 — CID 18521141

IUPACoctane-1,1,1,8-tetracarboxylic acid
SMILESO=C(O)CCCCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c13-8(14)6-4-2-1-3-5-7-12(9(15)16,10(17)18)11(19)20/h1-7H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyOOHSYIYSPPTJDA-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.04
Rot. Bonds11

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

octane-1,1,1,8-tetracarboxylic acid (PubChem CID 18521141) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is octane-1,1,1,8-tetracarboxylic acid.

Molecular Properties

Compound Nameoctane-1,1,1,8-tetracarboxylic acid
PubChem CID18521141
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Nameoctane-1,1,1,8-tetracarboxylic acid
SMILESO=C(O)CCCCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c13-8(14)6-4-2-1-3-5-7-12(9(15)16,10(17)18)11(19)20/h1-7H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyOOHSYIYSPPTJDA-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-diacetylhexadecanedioic acid
CID 141134665
14-hydroxy-14-methylpentadecanoic acid
CID 548142
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
16,16,16-trihydroxyhexadecanoic acid
CID 57274124

Frequently Asked Questions

What is the IUPAC name of octane-1,1,1,8-tetracarboxylic acid?
The IUPAC name of octane-1,1,1,8-tetracarboxylic acid (CID 18521141) is octane-1,1,1,8-tetracarboxylic acid.
What is the SMILES notation for octane-1,1,1,8-tetracarboxylic acid?
The canonical SMILES for octane-1,1,1,8-tetracarboxylic acid is O=C(O)CCCCCCCC(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of octane-1,1,1,8-tetracarboxylic acid?
The InChIKey is OOHSYIYSPPTJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c13-8(14)6-4-2-1-3-5-7-12(9(15)16,10(17)18)11(19)20/h1-7H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of octane-1,1,1,8-tetracarboxylic acid?
octane-1,1,1,8-tetracarboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 1.04, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,1,1,8-tetracarboxylic acid is sourced from PubChem (CID 18521141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).