butane-1,1,1,3-tetracarboxylic acid

C8H10O8 — CID 91030692

IUPACbutane-1,1,1,3-tetracarboxylic acid
SMILESCC(CC(C(=O)O)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O8/c1-3(4(9)10)2-8(5(11)12,6(13)14)7(15)16/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyRPAYOYNHPQBMCR-UHFFFAOYSA-N
MW234.16 g/mol
LogP-0.66
Rot. Bonds6

About butane-1,1,1,3-tetracarboxylic acid

butane-1,1,1,3-tetracarboxylic acid (PubChem CID 91030692) has the molecular formula C8H10O8 and a molecular weight of 234.16 g/mol. Its IUPAC name is butane-1,1,1,3-tetracarboxylic acid.

Molecular Properties

Compound Namebutane-1,1,1,3-tetracarboxylic acid
PubChem CID91030692
Molecular FormulaC8H10O8
Molecular Weight234.16 g/mol
Exact Mass234.04
IUPAC Namebutane-1,1,1,3-tetracarboxylic acid
SMILESCC(CC(C(=O)O)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O8/c1-3(4(9)10)2-8(5(11)12,6(13)14)7(15)16/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyRPAYOYNHPQBMCR-UHFFFAOYSA-N
XLogP-0.66
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
pentane-1,1,1,4-tetracarboxylic acid
CID 175062617
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
2-amino-2,4-dimethylpentanedioic acid
CID 87224787
1-methylpentane-1,3,3-tricarboxylic acid
CID 23423170
4-amino-2,4-dimethylpentanoic acid
CID 20501045
4-chloro-4,4-difluoro-2-methylbutanoic acid
CID 174293219
(4R)-4-hydroxy-2,4,6-trimethylheptanoic acid
CID 122394912
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
4-(hydroxymethyl)-2,4-dimethylhexanoic acid
CID 20734605
(2S)-2,4,4-trimethyl-5-nitrosopentanoic acid
CID 174891106
7-amino-4,4,5,5,6,6,7,7-octahydroxy-2-methylheptanoic acid
CID 90908022

Frequently Asked Questions

What is the IUPAC name of butane-1,1,1,3-tetracarboxylic acid?
The IUPAC name of butane-1,1,1,3-tetracarboxylic acid (CID 91030692) is butane-1,1,1,3-tetracarboxylic acid.
What is the SMILES notation for butane-1,1,1,3-tetracarboxylic acid?
The canonical SMILES for butane-1,1,1,3-tetracarboxylic acid is CC(CC(C(=O)O)(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of butane-1,1,1,3-tetracarboxylic acid?
The InChIKey is RPAYOYNHPQBMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O8/c1-3(4(9)10)2-8(5(11)12,6(13)14)7(15)16/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16).
What are the key properties of butane-1,1,1,3-tetracarboxylic acid?
butane-1,1,1,3-tetracarboxylic acid has a molecular weight of 234.16 g/mol, XLogP of -0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,1,3-tetracarboxylic acid is sourced from PubChem (CID 91030692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).