4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid

C15H18O3 — CID 114189750

IUPAC4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
SMILESCc1cc(OCC#CC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C15H18O3/c1-11-10-12(6-7-13(11)14(16)17)18-9-5-8-15(2,3)4/h6-7,10H,9H2,1-4H3,(H,16,17)
InChIKeyOYWZDLOHWJYPFI-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.12
Rot. Bonds3

About 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid

4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid (PubChem CID 114189750) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
PubChem CID114189750
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
SMILESCc1cc(OCC#CC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C15H18O3/c1-11-10-12(6-7-13(11)14(16)17)18-9-5-8-15(2,3)4/h6-7,10H,9H2,1-4H3,(H,16,17)
InChIKeyOYWZDLOHWJYPFI-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189749
ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate
CID 114189747
1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone
CID 114189947
2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid
CID 107671114
3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189744
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438
4-[(1-hydroxycyclopentyl)methoxy]-2-methylbenzoic acid
CID 107671203
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene
CID 130478553
4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid
CID 107671239
2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
CID 107671260
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 107671245

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid?
The IUPAC name of 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid (CID 114189750) is 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid is Cc1cc(OCC#CC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid?
The InChIKey is OYWZDLOHWJYPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11-10-12(6-7-13(11)14(16)17)18-9-5-8-15(2,3)4/h6-7,10H,9H2,1-4H3,(H,16,17).
What are the key properties of 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid?
4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid is sourced from PubChem (CID 114189750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).