2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid

C8H6O6 — CID 152533869

IUPAC2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid
SMILESO=C(O)C(O)(C#CC#CCO)C(=O)O
InChIInChI=1S/C8H6O6/c9-5-3-1-2-4-8(14,6(10)11)7(12)13/h9,14H,5H2,(H,10,11)(H,12,13)
InChIKeyYKCBFYKHOOVAGD-UHFFFAOYSA-N
MW198.13 g/mol
LogP-2.11
Rot. Bonds2

About 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid

2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid (PubChem CID 152533869) has the molecular formula C8H6O6 and a molecular weight of 198.13 g/mol. Its IUPAC name is 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid
PubChem CID152533869
Molecular FormulaC8H6O6
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid
SMILESO=C(O)C(O)(C#CC#CCO)C(=O)O
InChIInChI=1S/C8H6O6/c9-5-3-1-2-4-8(14,6(10)11)7(12)13/h9,14H,5H2,(H,10,11)(H,12,13)
InChIKeyYKCBFYKHOOVAGD-UHFFFAOYSA-N
XLogP-2.11
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexa-2,4-diyne-1,6-diol;methane
CID 159269770
dodeca-2,4,6,8,10-pentayn-1-ol
CID 153422692
(E)-10-hydroxydec-2-en-4,6,8-triynoic acid
CID 101411203
4-methylhept-2-yne-1,4-diol
CID 14416471
carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol
CID 175355111
2,2,7,7-tetramethylocta-3,5-diynedioic acid
CID 91442681
4,5-dimethylhept-2-yne-1,4,5-triol
CID 130125908
hexadeca-4,6,10,12-tetraynoic acid
CID 168864619
dodeca-2,4-diyn-1-ol
CID 11816199
6-hydroxyhexa-2,4-diynyl heptadecanoate
CID 13262583
acetic acid;but-2-yne-1,4-diol;formic acid
CID 87346473
2-methylpent-3-yne-1,2,5-triol
CID 71361893

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid?
The IUPAC name of 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid (CID 152533869) is 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid?
The canonical SMILES for 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid is O=C(O)C(O)(C#CC#CCO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid?
The InChIKey is YKCBFYKHOOVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6/c9-5-3-1-2-4-8(14,6(10)11)7(12)13/h9,14H,5H2,(H,10,11)(H,12,13).
What are the key properties of 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid?
2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid has a molecular weight of 198.13 g/mol, XLogP of -2.11, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(5-hydroxypenta-1,3-diynyl)propanedioic acid is sourced from PubChem (CID 152533869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).