(2-methyl-4-phenylbutan-2-yl) acetate

C13H18O2 — CID 7633

IUPAC(2-methyl-4-phenylbutan-2-yl) acetate
SMILESCC(=O)OC(C)(C)CCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyZXFNOEJFYLQUSB-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.96
Rot. Bonds4

About (2-methyl-4-phenylbutan-2-yl) acetate

(2-methyl-4-phenylbutan-2-yl) acetate (PubChem CID 7633) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2-methyl-4-phenylbutan-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-phenylbutan-2-yl) acetate
PubChem CID7633
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2-methyl-4-phenylbutan-2-yl) acetate
SMILESCC(=O)OC(C)(C)CCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyZXFNOEJFYLQUSB-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenylbutan-2-yl) acetate?
The IUPAC name of (2-methyl-4-phenylbutan-2-yl) acetate (CID 7633) is (2-methyl-4-phenylbutan-2-yl) acetate.
What is the SMILES notation for (2-methyl-4-phenylbutan-2-yl) acetate?
The canonical SMILES for (2-methyl-4-phenylbutan-2-yl) acetate is CC(=O)OC(C)(C)CCc1ccccc1.
What is the InChIKey of (2-methyl-4-phenylbutan-2-yl) acetate?
The InChIKey is ZXFNOEJFYLQUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of (2-methyl-4-phenylbutan-2-yl) acetate?
(2-methyl-4-phenylbutan-2-yl) acetate has a molecular weight of 206.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenylbutan-2-yl) acetate is sourced from PubChem (CID 7633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).