[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate

C13H16O2 — CID 57372595

IUPAC[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)C(C)=Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-10(11(2)15-12(3)14)9-13-7-5-4-6-8-13/h4-9,11H,1-3H3/t11-/m1/s1
InChIKeyCKIPTRXYHLQKRB-LLVKDONJSA-N
MW204.27 g/mol
LogP3.04
Rot. Bonds3

About [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate

[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate (PubChem CID 57372595) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
PubChem CID57372595
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)C(C)=Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-10(11(2)15-12(3)14)9-13-7-5-4-6-8-13/h4-9,11H,1-3H3/t11-/m1/s1
InChIKeyCKIPTRXYHLQKRB-LLVKDONJSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate (CID 57372595) is [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate is CC(=O)O[C@H](C)C(C)=Cc1ccccc1.
What is the InChIKey of [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is CKIPTRXYHLQKRB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(11(2)15-12(3)14)9-13-7-5-4-6-8-13/h4-9,11H,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate?
[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 204.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 57372595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).