(2R)-pentane-1,1,2-tricarboxylic acid

C8H12O6 — CID 54153831

IUPAC(2R)-pentane-1,1,2-tricarboxylic acid
SMILESCCC[C@@H](C(=O)O)C(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-2-3-4(6(9)10)5(7(11)12)8(13)14/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1
InChIKeyOJQIDJYHVDJBKQ-SCSAIBSYSA-N
MW204.18 g/mol
LogP0.27
Rot. Bonds6

About (2R)-pentane-1,1,2-tricarboxylic acid

(2R)-pentane-1,1,2-tricarboxylic acid (PubChem CID 54153831) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (2R)-pentane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name(2R)-pentane-1,1,2-tricarboxylic acid
PubChem CID54153831
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(2R)-pentane-1,1,2-tricarboxylic acid
SMILESCCC[C@@H](C(=O)O)C(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-2-3-4(6(9)10)5(7(11)12)8(13)14/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1
InChIKeyOJQIDJYHVDJBKQ-SCSAIBSYSA-N
XLogP0.27
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 ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-propan-2-ylpentanoic acid
CID 175540570
(2R,3S)-3-hydroxy-2-propylpent-4-enoic acid
CID 135047760
3-methyl-2-propylpentanoic acid
CID 54305821
2-pentan-2-ylpropanedioic acid
CID 11469359
2-[(1S)-1-aminobutyl]propanedioic acid
CID 118535919
2-(2-bromo-1-hydroxyethyl)pentanoic acid
CID 87961600
2-[(1R)-2-chloro-1-hydroxyethyl]pentanoic acid
CID 18610885
3-hydroxy-5,5-dimethyl-2-propylhexanoic acid
CID 83043371
2-(2,2-dimethylheptan-4-yl)propanedioic acid
CID 166748361
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid
CID 160908487
3-pentan-3-yloxycarbonyl-2-propylhexanoic acid
CID 131966080

Frequently Asked Questions

What is the IUPAC name of (2R)-pentane-1,1,2-tricarboxylic acid?
The IUPAC name of (2R)-pentane-1,1,2-tricarboxylic acid (CID 54153831) is (2R)-pentane-1,1,2-tricarboxylic acid.
What is the SMILES notation for (2R)-pentane-1,1,2-tricarboxylic acid?
The canonical SMILES for (2R)-pentane-1,1,2-tricarboxylic acid is CCC[C@@H](C(=O)O)C(C(=O)O)C(=O)O.
What is the InChIKey of (2R)-pentane-1,1,2-tricarboxylic acid?
The InChIKey is OJQIDJYHVDJBKQ-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H12O6/c1-2-3-4(6(9)10)5(7(11)12)8(13)14/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1.
What are the key properties of (2R)-pentane-1,1,2-tricarboxylic acid?
(2R)-pentane-1,1,2-tricarboxylic acid has a molecular weight of 204.18 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-pentane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 54153831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).