2-but-3-yn-2-yl-2-methylpropanedioic acid

C8H10O4 — CID 87459391

IUPAC2-but-3-yn-2-yl-2-methylpropanedioic acid
SMILESC#CC(C)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-4-5(2)8(3,6(9)10)7(11)12/h1,5H,2-3H3,(H,9,10)(H,11,12)
InChIKeyDOBHHBUYWMZNFT-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.43
Rot. Bonds3

About 2-but-3-yn-2-yl-2-methylpropanedioic acid

2-but-3-yn-2-yl-2-methylpropanedioic acid (PubChem CID 87459391) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-but-3-yn-2-yl-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-but-3-yn-2-yl-2-methylpropanedioic acid
PubChem CID87459391
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-but-3-yn-2-yl-2-methylpropanedioic acid
SMILESC#CC(C)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O4/c1-4-5(2)8(3,6(9)10)7(11)12/h1,5H,2-3H3,(H,9,10)(H,11,12)
InChIKeyDOBHHBUYWMZNFT-UHFFFAOYSA-N
XLogP0.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2R,3R)-2-hydroxy-2,3-dimethylpent-4-ynoic acid
CID 165346508
2-but-3-yn-2-yl-2-methylbutanedioic acid
CID 88550616
2-amino-3-methylpent-4-ynoic acid
CID 554129
2,3-dimethylpent-4-ynethioic S-acid
CID 57237969
acetic acid;but-3-yn-2-ol
CID 71353885
4-methyl-3-phenylhex-5-yn-2-one
CID 14713493
acetic acid;3,4-dimethylpent-1-yn-3-ol
CID 71414562
2-propan-2-ylbut-3-ynoic acid
CID 55303270
potassium;sodium;2-butan-2-yl-2-methylpropanedioic acid;hydride
CID 174967495
2,2-dimethylpropanoic acid
CID 87781698
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
bis(but-3-yn-2-yloxy)phosphorylformic acid
CID 122635944

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yl-2-methylpropanedioic acid?
The IUPAC name of 2-but-3-yn-2-yl-2-methylpropanedioic acid (CID 87459391) is 2-but-3-yn-2-yl-2-methylpropanedioic acid.
What is the SMILES notation for 2-but-3-yn-2-yl-2-methylpropanedioic acid?
The canonical SMILES for 2-but-3-yn-2-yl-2-methylpropanedioic acid is C#CC(C)C(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-but-3-yn-2-yl-2-methylpropanedioic acid?
The InChIKey is DOBHHBUYWMZNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5(2)8(3,6(9)10)7(11)12/h1,5H,2-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-but-3-yn-2-yl-2-methylpropanedioic acid?
2-but-3-yn-2-yl-2-methylpropanedioic acid has a molecular weight of 170.16 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yl-2-methylpropanedioic acid is sourced from PubChem (CID 87459391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).