2-hydroxypentane-1,1,1-tricarboxylic acid

C8H12O7 — CID 175083274

IUPAC2-hydroxypentane-1,1,1-tricarboxylic acid
SMILESCCCC(O)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O7/c1-2-3-4(9)8(5(10)11,6(12)13)7(14)15/h4,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeySWICCYJNPRHDTD-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.61
Rot. Bonds6

About 2-hydroxypentane-1,1,1-tricarboxylic acid

2-hydroxypentane-1,1,1-tricarboxylic acid (PubChem CID 175083274) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-hydroxypentane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxypentane-1,1,1-tricarboxylic acid
PubChem CID175083274
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name2-hydroxypentane-1,1,1-tricarboxylic acid
SMILESCCCC(O)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O7/c1-2-3-4(9)8(5(10)11,6(12)13)7(14)15/h4,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeySWICCYJNPRHDTD-UHFFFAOYSA-N
XLogP-0.61
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.61
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

(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid
CID 57151238
butane-1,1-diol;carbonic acid
CID 88634618
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
3,4-dihydroxy-3-propan-2-ylheptanoic acid
CID 91443573
2,2,3-trihydroxyheptanoic acid
CID 54223747
(2R)-1,1,1-trifluoropentan-2-ol
CID 13299815
bis(butane-1,1-diol);oxalic acid
CID 158734382

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypentane-1,1,1-tricarboxylic acid?
The IUPAC name of 2-hydroxypentane-1,1,1-tricarboxylic acid (CID 175083274) is 2-hydroxypentane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2-hydroxypentane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2-hydroxypentane-1,1,1-tricarboxylic acid is CCCC(O)C(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypentane-1,1,1-tricarboxylic acid?
The InChIKey is SWICCYJNPRHDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-2-3-4(9)8(5(10)11,6(12)13)7(14)15/h4,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-hydroxypentane-1,1,1-tricarboxylic acid?
2-hydroxypentane-1,1,1-tricarboxylic acid has a molecular weight of 220.18 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 175083274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).