4,4-dihydroxyheptanedioic acid

C7H12O6 — CID 87892288

IUPAC4,4-dihydroxyheptanedioic acid
SMILESO=C(O)CCC(O)(O)CCC(=O)O
InChIInChI=1S/C7H12O6/c8-5(9)1-3-7(12,13)4-2-6(10)11/h12-13H,1-4H2,(H,8,9)(H,10,11)
InChIKeyPQNNJDUBHUKMGT-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.60
Rot. Bonds6

About 4,4-dihydroxyheptanedioic acid

4,4-dihydroxyheptanedioic acid (PubChem CID 87892288) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4,4-dihydroxyheptanedioic acid.

Molecular Properties

Compound Name4,4-dihydroxyheptanedioic acid
PubChem CID87892288
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name4,4-dihydroxyheptanedioic acid
SMILESO=C(O)CCC(O)(O)CCC(=O)O
InChIInChI=1S/C7H12O6/c8-5(9)1-3-7(12,13)4-2-6(10)11/h12-13H,1-4H2,(H,8,9)(H,10,11)
InChIKeyPQNNJDUBHUKMGT-UHFFFAOYSA-N
XLogP-0.60
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
4,4-bis(phosphanyl)heptanedioic acid
CID 174834569
4,4-diaminoheptanedioic acid
CID 158684867
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
2-acetyl-2-hydroxypentanedioic acid
CID 88870171
(9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid
CID 88696832
4-amino-4-methylpentanoic acid
CID 158438218
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid
CID 59691306
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxyheptanedioic acid?
The IUPAC name of 4,4-dihydroxyheptanedioic acid (CID 87892288) is 4,4-dihydroxyheptanedioic acid.
What is the SMILES notation for 4,4-dihydroxyheptanedioic acid?
The canonical SMILES for 4,4-dihydroxyheptanedioic acid is O=C(O)CCC(O)(O)CCC(=O)O.
What is the InChIKey of 4,4-dihydroxyheptanedioic acid?
The InChIKey is PQNNJDUBHUKMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c8-5(9)1-3-7(12,13)4-2-6(10)11/h12-13H,1-4H2,(H,8,9)(H,10,11).
What are the key properties of 4,4-dihydroxyheptanedioic acid?
4,4-dihydroxyheptanedioic acid has a molecular weight of 192.17 g/mol, XLogP of -0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxyheptanedioic acid is sourced from PubChem (CID 87892288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).