prop-2-ynyl 4-propan-2-ylbenzoate

C13H14O2 — CID 58591842

IUPACprop-2-ynyl 4-propan-2-ylbenzoate
SMILESC#CCOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H14O2/c1-4-9-15-13(14)12-7-5-11(6-8-12)10(2)3/h1,5-8,10H,9H2,2-3H3
InChIKeyCECSKRYNXKJWMG-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.60
Rot. Bonds3

About prop-2-ynyl 4-propan-2-ylbenzoate

prop-2-ynyl 4-propan-2-ylbenzoate (PubChem CID 58591842) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is prop-2-ynyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-propan-2-ylbenzoate
PubChem CID58591842
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Nameprop-2-ynyl 4-propan-2-ylbenzoate
SMILESC#CCOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H14O2/c1-4-9-15-13(14)12-7-5-11(6-8-12)10(2)3/h1,5-8,10H,9H2,2-3H3
InChIKeyCECSKRYNXKJWMG-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
prop-2-ynyl 4-[(3,3-dimethyloxiran-2-yl)methoxy]benzoate
CID 54574161
3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate
CID 176944051
nitroso 4-propan-2-ylbenzoate
CID 87187576
2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate
CID 155243194
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate
CID 129036155
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-propan-2-ylbenzoate?
The IUPAC name of prop-2-ynyl 4-propan-2-ylbenzoate (CID 58591842) is prop-2-ynyl 4-propan-2-ylbenzoate.
What is the SMILES notation for prop-2-ynyl 4-propan-2-ylbenzoate?
The canonical SMILES for prop-2-ynyl 4-propan-2-ylbenzoate is C#CCOC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of prop-2-ynyl 4-propan-2-ylbenzoate?
The InChIKey is CECSKRYNXKJWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-4-9-15-13(14)12-7-5-11(6-8-12)10(2)3/h1,5-8,10H,9H2,2-3H3.
What are the key properties of prop-2-ynyl 4-propan-2-ylbenzoate?
prop-2-ynyl 4-propan-2-ylbenzoate has a molecular weight of 202.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-propan-2-ylbenzoate is sourced from PubChem (CID 58591842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).