2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate

C21H28O3 — CID 71092180

IUPAC2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
SMILESCC(=O)OCCc1ccccc1.CC(C)(O)CCc1ccccc1
InChIInChI=1S/C11H16O.C10H12O2/c1-11(2,12)9-8-10-6-4-3-5-7-10;1-9(11)12-8-7-10-5-3-2-4-6-10/h3-7,12H,8-9H2,1-2H3;2-6H,7-8H2,1H3
InChIKeyOFJBLHYETNYCGL-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.18
Rot. Bonds6

About 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate

2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate (PubChem CID 71092180) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate.

Molecular Properties

Compound Name2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
PubChem CID71092180
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
SMILESCC(=O)OCCc1ccccc1.CC(C)(O)CCc1ccccc1
InChIInChI=1S/C11H16O.C10H12O2/c1-11(2,12)9-8-10-6-4-3-5-7-10;1-9(11)12-8-7-10-5-3-2-4-6-10/h3-7,12H,8-9H2,1-2H3;2-6H,7-8H2,1H3
InChIKeyOFJBLHYETNYCGL-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylethyl acetate
CID 7654
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CID 67859846
(3-acetamido-3-methyl-5-phenylpentyl) acetate
CID 10683940
2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate
CID 175878398
3-methylpentan-3-ol;2-methyl-4-phenylbutan-2-ol
CID 69277375
2-azulen-6-ylethyl acetate
CID 593065
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate
CID 70267037
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate?
The IUPAC name of 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate (CID 71092180) is 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate.
What is the SMILES notation for 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate?
The canonical SMILES for 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate is CC(=O)OCCc1ccccc1.CC(C)(O)CCc1ccccc1.
What is the InChIKey of 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate?
The InChIKey is OFJBLHYETNYCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C10H12O2/c1-11(2,12)9-8-10-6-4-3-5-7-10;1-9(11)12-8-7-10-5-3-2-4-6-10/h3-7,12H,8-9H2,1-2H3;2-6H,7-8H2,1H3.
What are the key properties of 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate?
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate has a molecular weight of 328.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate is sourced from PubChem (CID 71092180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).