2,2,7,7-tetramethylocta-3,5-diynedioic acid

C12H14O4 — CID 91442681

IUPAC2,2,7,7-tetramethylocta-3,5-diynedioic acid
SMILESCC(C)(C#CC#CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H14O4/c1-11(2,9(13)14)7-5-6-8-12(3,4)10(15)16/h1-4H3,(H,13,14)(H,15,16)
InChIKeyIKYHUSCZWLRLFK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.21
Rot. Bonds2

About 2,2,7,7-tetramethylocta-3,5-diynedioic acid

2,2,7,7-tetramethylocta-3,5-diynedioic acid (PubChem CID 91442681) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,2,7,7-tetramethylocta-3,5-diynedioic acid.

Molecular Properties

Compound Name2,2,7,7-tetramethylocta-3,5-diynedioic acid
PubChem CID91442681
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2,2,7,7-tetramethylocta-3,5-diynedioic acid
SMILESCC(C)(C#CC#CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H14O4/c1-11(2,9(13)14)7-5-6-8-12(3,4)10(15)16/h1-4H3,(H,13,14)(H,15,16)
InChIKeyIKYHUSCZWLRLFK-UHFFFAOYSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoic acid
CID 87781698
2-methyl-2-prop-1-ynylpropanedioic acid
CID 71363098
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2-bromo-2-methylpropanoic acid
CID 159388254
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
magnesium;2,2-dimethylpropanoic acid;hydride
CID 173170298
2,2-dimethylpropanedioic acid;silver
CID 174269885
sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid
CID 157497054
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetramethylocta-3,5-diynedioic acid?
The IUPAC name of 2,2,7,7-tetramethylocta-3,5-diynedioic acid (CID 91442681) is 2,2,7,7-tetramethylocta-3,5-diynedioic acid.
What is the SMILES notation for 2,2,7,7-tetramethylocta-3,5-diynedioic acid?
The canonical SMILES for 2,2,7,7-tetramethylocta-3,5-diynedioic acid is CC(C)(C#CC#CC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2,2,7,7-tetramethylocta-3,5-diynedioic acid?
The InChIKey is IKYHUSCZWLRLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-11(2,9(13)14)7-5-6-8-12(3,4)10(15)16/h1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2,2,7,7-tetramethylocta-3,5-diynedioic acid?
2,2,7,7-tetramethylocta-3,5-diynedioic acid has a molecular weight of 222.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethylocta-3,5-diynedioic acid is sourced from PubChem (CID 91442681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).