2-propan-2-ylbut-3-ynoic acid

C7H10O2 — CID 55303270

IUPAC2-propan-2-ylbut-3-ynoic acid
SMILESC#CC(C(=O)O)C(C)C
InChIInChI=1S/C7H10O2/c1-4-6(5(2)3)7(8)9/h1,5-6H,2-3H3,(H,8,9)
InChIKeyCAOWQGGUYQHUDG-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.98
Rot. Bonds2

About 2-propan-2-ylbut-3-ynoic acid

2-propan-2-ylbut-3-ynoic acid (PubChem CID 55303270) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2-propan-2-ylbut-3-ynoic acid.

Molecular Properties

Compound Name2-propan-2-ylbut-3-ynoic acid
PubChem CID55303270
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2-propan-2-ylbut-3-ynoic acid
SMILESC#CC(C(=O)O)C(C)C
InChIInChI=1S/C7H10O2/c1-4-6(5(2)3)7(8)9/h1,5-6H,2-3H3,(H,8,9)
InChIKeyCAOWQGGUYQHUDG-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;but-3-yn-2-ol
CID 71353885
2-amino-3-methylpent-4-ynoic acid
CID 554129
4-methylhex-5-ynoic acid
CID 54051986
2,2-difluoroacetic acid;prop-1-yne
CID 175526677
2-methylpropanoic acid
CID 173073412
(2S)-2-(dimethylamino)but-3-ynoic acid
CID 168989131
(2R,3S)-2,3-di(propan-2-yl)butanedioic acid
CID 95004211
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692
2-but-3-yn-2-yl-2-methylpropanedioic acid
CID 87459391
N-(4-methylpent-1-yn-3-yl)acetamide
CID 123211812
(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 114202691
CID 23619094
CID 23619094

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylbut-3-ynoic acid?
The IUPAC name of 2-propan-2-ylbut-3-ynoic acid (CID 55303270) is 2-propan-2-ylbut-3-ynoic acid.
What is the SMILES notation for 2-propan-2-ylbut-3-ynoic acid?
The canonical SMILES for 2-propan-2-ylbut-3-ynoic acid is C#CC(C(=O)O)C(C)C.
What is the InChIKey of 2-propan-2-ylbut-3-ynoic acid?
The InChIKey is CAOWQGGUYQHUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-6(5(2)3)7(8)9/h1,5-6H,2-3H3,(H,8,9).
What are the key properties of 2-propan-2-ylbut-3-ynoic acid?
2-propan-2-ylbut-3-ynoic acid has a molecular weight of 126.15 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylbut-3-ynoic acid is sourced from PubChem (CID 55303270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).