prop-2-ynyl 2-(4-tert-butylphenyl)acetate

C15H18O2 — CID 71327616

IUPACprop-2-ynyl 2-(4-tert-butylphenyl)acetate
SMILESC#CCOC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18O2/c1-5-10-17-14(16)11-12-6-8-13(9-7-12)15(2,3)4/h1,6-9H,10-11H2,2-4H3
InChIKeyJOLAWGBFVLNOQA-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.70
Rot. Bonds3

About prop-2-ynyl 2-(4-tert-butylphenyl)acetate

prop-2-ynyl 2-(4-tert-butylphenyl)acetate (PubChem CID 71327616) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is prop-2-ynyl 2-(4-tert-butylphenyl)acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(4-tert-butylphenyl)acetate
PubChem CID71327616
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Nameprop-2-ynyl 2-(4-tert-butylphenyl)acetate
SMILESC#CCOC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18O2/c1-5-10-17-14(16)11-12-6-8-13(9-7-12)15(2,3)4/h1,6-9H,10-11H2,2-4H3
InChIKeyJOLAWGBFVLNOQA-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 prop-2-ynyl 2-(4-tert-butylphenyl)acetate?
The IUPAC name of prop-2-ynyl 2-(4-tert-butylphenyl)acetate (CID 71327616) is prop-2-ynyl 2-(4-tert-butylphenyl)acetate.
What is the SMILES notation for prop-2-ynyl 2-(4-tert-butylphenyl)acetate?
The canonical SMILES for prop-2-ynyl 2-(4-tert-butylphenyl)acetate is C#CCOC(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of prop-2-ynyl 2-(4-tert-butylphenyl)acetate?
The InChIKey is JOLAWGBFVLNOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-5-10-17-14(16)11-12-6-8-13(9-7-12)15(2,3)4/h1,6-9H,10-11H2,2-4H3.
What are the key properties of prop-2-ynyl 2-(4-tert-butylphenyl)acetate?
prop-2-ynyl 2-(4-tert-butylphenyl)acetate has a molecular weight of 230.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(4-tert-butylphenyl)acetate is sourced from PubChem (CID 71327616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).