pentane-1,1,1,4-tetracarboxylic acid

C9H12O8 — CID 175062617

IUPACpentane-1,1,1,4-tetracarboxylic acid
SMILESCC(CCC(C(=O)O)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H12O8/c1-4(5(10)11)2-3-9(6(12)13,7(14)15)8(16)17/h4H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyAMYYBAIXQQZDQF-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.27
Rot. Bonds7

About pentane-1,1,1,4-tetracarboxylic acid

pentane-1,1,1,4-tetracarboxylic acid (PubChem CID 175062617) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is pentane-1,1,1,4-tetracarboxylic acid.

Molecular Properties

Compound Namepentane-1,1,1,4-tetracarboxylic acid
PubChem CID175062617
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Namepentane-1,1,1,4-tetracarboxylic acid
SMILESCC(CCC(C(=O)O)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H12O8/c1-4(5(10)11)2-3-9(6(12)13,7(14)15)8(16)17/h4H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyAMYYBAIXQQZDQF-UHFFFAOYSA-N
XLogP-0.27
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.27
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

butane-1,1,1,3-tetracarboxylic acid
CID 91030692
2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid
CID 150914134
2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid
CID 87568594
5-hydroxy-2-methylhexanoic acid
CID 19873756
calcium;hydride;2-methylpentanedioic acid
CID 173414295
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
4-amino-2-methylbutanoic acid
CID 3759025
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
CID 159174397
CID 159174397
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
2,9,9-trimethyldecanoic acid
CID 142774628
calcium;hydride;2-methylhexanoic acid
CID 173227921

Frequently Asked Questions

What is the IUPAC name of pentane-1,1,1,4-tetracarboxylic acid?
The IUPAC name of pentane-1,1,1,4-tetracarboxylic acid (CID 175062617) is pentane-1,1,1,4-tetracarboxylic acid.
What is the SMILES notation for pentane-1,1,1,4-tetracarboxylic acid?
The canonical SMILES for pentane-1,1,1,4-tetracarboxylic acid is CC(CCC(C(=O)O)(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of pentane-1,1,1,4-tetracarboxylic acid?
The InChIKey is AMYYBAIXQQZDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O8/c1-4(5(10)11)2-3-9(6(12)13,7(14)15)8(16)17/h4H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17).
What are the key properties of pentane-1,1,1,4-tetracarboxylic acid?
pentane-1,1,1,4-tetracarboxylic acid has a molecular weight of 248.19 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,1,1,4-tetracarboxylic acid is sourced from PubChem (CID 175062617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).