pentane-1,1,1-tricarboxylic acid

C8H12O6 — CID 19386814

IUPACpentane-1,1,1-tricarboxylic acid
SMILESCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-2-3-4-8(5(9)10,6(11)12)7(13)14/h2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyIKIZWKVZMQYKLC-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.42
Rot. Bonds6

About pentane-1,1,1-tricarboxylic acid

pentane-1,1,1-tricarboxylic acid (PubChem CID 19386814) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is pentane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Namepentane-1,1,1-tricarboxylic acid
PubChem CID19386814
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Namepentane-1,1,1-tricarboxylic acid
SMILESCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-2-3-4-8(5(9)10,6(11)12)7(13)14/h2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyIKIZWKVZMQYKLC-UHFFFAOYSA-N
XLogP0.42
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentane-1,1,1-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641
12-hydroxyheptadecane-1,1,1-tricarboxylic acid
CID 57104312
2-butyl-2-methylhexanoic acid
CID 15930803
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
2-butyl-2-chlorohexanoic acid
CID 178066863
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2,2-diethylhexanoic acid;indigane
CID 175172164
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
CID 87969329
CID 87969329
2-ethyl-2-hydroxyhexanoic acid
CID 20700530

Frequently Asked Questions

What is the IUPAC name of pentane-1,1,1-tricarboxylic acid?
The IUPAC name of pentane-1,1,1-tricarboxylic acid (CID 19386814) is pentane-1,1,1-tricarboxylic acid.
What is the SMILES notation for pentane-1,1,1-tricarboxylic acid?
The canonical SMILES for pentane-1,1,1-tricarboxylic acid is CCCCC(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of pentane-1,1,1-tricarboxylic acid?
The InChIKey is IKIZWKVZMQYKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-2-3-4-8(5(9)10,6(11)12)7(13)14/h2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of pentane-1,1,1-tricarboxylic acid?
pentane-1,1,1-tricarboxylic acid has a molecular weight of 204.18 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 19386814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).