3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid

C15H18O2 — CID 143025228

IUPAC3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid
SMILESC#CC(C)(C)c1cc(C(=O)O)cc(C(C)C)c1
InChIInChI=1S/C15H18O2/c1-6-15(4,5)13-8-11(10(2)3)7-12(9-13)14(16)17/h1,7-10H,2-5H3,(H,16,17)
InChIKeyXXZVEEPFQGIDHI-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.42
Rot. Bonds3

About 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid

3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid (PubChem CID 143025228) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid
PubChem CID143025228
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid
SMILESC#CC(C)(C)c1cc(C(=O)O)cc(C(C)C)c1
InChIInChI=1S/C15H18O2/c1-6-15(4,5)13-8-11(10(2)3)7-12(9-13)14(16)17/h1,7-10H,2-5H3,(H,16,17)
InChIKeyXXZVEEPFQGIDHI-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid?
The IUPAC name of 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid (CID 143025228) is 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid?
The canonical SMILES for 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid is C#CC(C)(C)c1cc(C(=O)O)cc(C(C)C)c1.
What is the InChIKey of 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid?
The InChIKey is XXZVEEPFQGIDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-6-15(4,5)13-8-11(10(2)3)7-12(9-13)14(16)17/h1,7-10H,2-5H3,(H,16,17).
What are the key properties of 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid?
3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid has a molecular weight of 230.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 143025228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).