2,2,3-trihydroxyheptanoic acid

C7H14O5 — CID 54223747

IUPAC2,2,3-trihydroxyheptanoic acid
SMILESCCCCC(O)C(O)(O)C(=O)O
InChIInChI=1S/C7H14O5/c1-2-3-4-5(8)7(11,12)6(9)10/h5,8,11-12H,2-4H2,1H3,(H,9,10)
InChIKeyQEKULKWNTXJUCO-UHFFFAOYSA-N
MW178.18 g/mol
LogP-0.70
Rot. Bonds5

About 2,2,3-trihydroxyheptanoic acid

2,2,3-trihydroxyheptanoic acid (PubChem CID 54223747) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2,2,3-trihydroxyheptanoic acid.

Molecular Properties

Compound Name2,2,3-trihydroxyheptanoic acid
PubChem CID54223747
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2,2,3-trihydroxyheptanoic acid
SMILESCCCCC(O)C(O)(O)C(=O)O
InChIInChI=1S/C7H14O5/c1-2-3-4-5(8)7(11,12)6(9)10/h5,8,11-12H,2-4H2,1H3,(H,9,10)
InChIKeyQEKULKWNTXJUCO-UHFFFAOYSA-N
XLogP-0.70
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2,3-trihydroxyheptanoic 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

ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid
CID 170434549
2,2,3-trihydroxybutanoic acid;2,2,3-trihydroxypentanoic acid
CID 175114056
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
CID 44817672
3-hydroxy-2,2-dimethylheptanamide
CID 91302287
2,2-bis(4-hydroxyoctyl)propanedioic acid
CID 146624626
2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)
CID 173018959
2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid
CID 161085077
(2R)-2-hydroxyhexanoic acid
CID 6995511
acetic acid;nonan-5-ol
CID 53445479
(5E,8E,12E)-2,2,3-trihydroxyicosa-5,8,12-trienoic acid
CID 87398542
carbonic acid;2-hydroxyhexanoic acid
CID 160541051

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trihydroxyheptanoic acid?
The IUPAC name of 2,2,3-trihydroxyheptanoic acid (CID 54223747) is 2,2,3-trihydroxyheptanoic acid.
What is the SMILES notation for 2,2,3-trihydroxyheptanoic acid?
The canonical SMILES for 2,2,3-trihydroxyheptanoic acid is CCCCC(O)C(O)(O)C(=O)O.
What is the InChIKey of 2,2,3-trihydroxyheptanoic acid?
The InChIKey is QEKULKWNTXJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-2-3-4-5(8)7(11,12)6(9)10/h5,8,11-12H,2-4H2,1H3,(H,9,10).
What are the key properties of 2,2,3-trihydroxyheptanoic acid?
2,2,3-trihydroxyheptanoic acid has a molecular weight of 178.18 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trihydroxyheptanoic acid is sourced from PubChem (CID 54223747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).