(2-methyl-1-phenylbut-3-yn-2-yl) acetate

C13H14O2 — CID 3289917

IUPAC(2-methyl-1-phenylbut-3-yn-2-yl) acetate
SMILESC#CC(C)(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C13H14O2/c1-4-13(3,15-11(2)14)10-12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3
InChIKeyYJVOFPDORQADRH-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.18
Rot. Bonds3

About (2-methyl-1-phenylbut-3-yn-2-yl) acetate

(2-methyl-1-phenylbut-3-yn-2-yl) acetate (PubChem CID 3289917) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2-methyl-1-phenylbut-3-yn-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-1-phenylbut-3-yn-2-yl) acetate
PubChem CID3289917
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(2-methyl-1-phenylbut-3-yn-2-yl) acetate
SMILESC#CC(C)(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C13H14O2/c1-4-13(3,15-11(2)14)10-12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3
InChIKeyYJVOFPDORQADRH-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-methyl-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl]benzene
CID 88755300
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
CID 134892502
benzyl acetate;formonitrile
CID 175329925
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
benzyl acetate
CID 8785
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate
CID 101384637
(1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate
CID 139663621
tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne
CID 142394079
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylbut-3-yn-2-yl) acetate?
The IUPAC name of (2-methyl-1-phenylbut-3-yn-2-yl) acetate (CID 3289917) is (2-methyl-1-phenylbut-3-yn-2-yl) acetate.
What is the SMILES notation for (2-methyl-1-phenylbut-3-yn-2-yl) acetate?
The canonical SMILES for (2-methyl-1-phenylbut-3-yn-2-yl) acetate is C#CC(C)(Cc1ccccc1)OC(C)=O.
What is the InChIKey of (2-methyl-1-phenylbut-3-yn-2-yl) acetate?
The InChIKey is YJVOFPDORQADRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-4-13(3,15-11(2)14)10-12-8-6-5-7-9-12/h1,5-9H,10H2,2-3H3.
What are the key properties of (2-methyl-1-phenylbut-3-yn-2-yl) acetate?
(2-methyl-1-phenylbut-3-yn-2-yl) acetate has a molecular weight of 202.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylbut-3-yn-2-yl) acetate is sourced from PubChem (CID 3289917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).