3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid

C15H18O2 — CID 66876838

IUPAC3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid
SMILESCCc1cc(C(C)(C)C)ccc1C#CC(=O)O
InChIInChI=1S/C15H18O2/c1-5-11-10-13(15(2,3)4)8-6-12(11)7-9-14(16)17/h6,8,10H,5H2,1-4H3,(H,16,17)
InChIKeyOGZMODLXEDEVQC-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.98
Rot. Bonds1

About 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid

3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid (PubChem CID 66876838) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid
PubChem CID66876838
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid
SMILESCCc1cc(C(C)(C)C)ccc1C#CC(=O)O
InChIInChI=1S/C15H18O2/c1-5-11-10-13(15(2,3)4)8-6-12(11)7-9-14(16)17/h6,8,10H,5H2,1-4H3,(H,16,17)
InChIKeyOGZMODLXEDEVQC-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid (CID 66876838) is 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid is CCc1cc(C(C)(C)C)ccc1C#CC(=O)O.
What is the InChIKey of 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid?
The InChIKey is OGZMODLXEDEVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-5-11-10-13(15(2,3)4)8-6-12(11)7-9-14(16)17/h6,8,10H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid?
3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid has a molecular weight of 230.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid is sourced from PubChem (CID 66876838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).