prop-2-ynyl 2-phenylbutanoate

C13H14O2 — CID 78790069

IUPACprop-2-ynyl 2-phenylbutanoate
SMILESC#CCOC(=O)C(CC)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-10-15-13(14)12(4-2)11-8-6-5-7-9-11/h1,5-9,12H,4,10H2,2H3
InChIKeyATQYZLUDDJNMHQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.36
Rot. Bonds4

About prop-2-ynyl 2-phenylbutanoate

prop-2-ynyl 2-phenylbutanoate (PubChem CID 78790069) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is prop-2-ynyl 2-phenylbutanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-phenylbutanoate
PubChem CID78790069
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Nameprop-2-ynyl 2-phenylbutanoate
SMILESC#CCOC(=O)C(CC)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-10-15-13(14)12(4-2)11-8-6-5-7-9-11/h1,5-9,12H,4,10H2,2H3
InChIKeyATQYZLUDDJNMHQ-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.36
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

aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
2-methylbutyl 2-phenylbutanoate
CID 129279414
amino 2-phenylbutanoate
CID 21430295
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
carbonochloridoyl 2-phenylbutanoate
CID 88710388
ethenyl 2-phenylbutanoate
CID 10932238
(2R)-2-phenylbutanamide
CID 139147476
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-phenylbutanoate?
The IUPAC name of prop-2-ynyl 2-phenylbutanoate (CID 78790069) is prop-2-ynyl 2-phenylbutanoate.
What is the SMILES notation for prop-2-ynyl 2-phenylbutanoate?
The canonical SMILES for prop-2-ynyl 2-phenylbutanoate is C#CCOC(=O)C(CC)c1ccccc1.
What is the InChIKey of prop-2-ynyl 2-phenylbutanoate?
The InChIKey is ATQYZLUDDJNMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-10-15-13(14)12(4-2)11-8-6-5-7-9-11/h1,5-9,12H,4,10H2,2H3.
What are the key properties of prop-2-ynyl 2-phenylbutanoate?
prop-2-ynyl 2-phenylbutanoate has a molecular weight of 202.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-phenylbutanoate is sourced from PubChem (CID 78790069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).