(4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate

C25H33ClO9 — CID 157432623

IUPAC(4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate
SMILESCC(=O)Oc1ccc(O)cc1.CC(C)(C)C(=O)Oc1ccc(Cl)cc1.COC(C)=O.COC(C)=O
InChIInChI=1S/C11H13ClO2.C8H8O3.2C3H6O2/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9;1-6(9)11-8-4-2-7(10)3-5-8;2*1-3(4)5-2/h4-7H,1-3H3;2-5,10H,1H3;2*1-2H3
InChIKeyBQSKOOHROALOMM-UHFFFAOYSA-N
MW512.98 g/mol
LogP4.97
Rot. Bonds2

About (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate

(4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate (PubChem CID 157432623) has the molecular formula C25H33ClO9 and a molecular weight of 512.98 g/mol. Its IUPAC name is (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate
PubChem CID157432623
Molecular FormulaC25H33ClO9
Molecular Weight512.98 g/mol
Exact Mass512.18
IUPAC Name(4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate
SMILESCC(=O)Oc1ccc(O)cc1.CC(C)(C)C(=O)Oc1ccc(Cl)cc1.COC(C)=O.COC(C)=O
InChIInChI=1S/C11H13ClO2.C8H8O3.2C3H6O2/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9;1-6(9)11-8-4-2-7(10)3-5-8;2*1-3(4)5-2/h4-7H,1-3H3;2-5,10H,1H3;2*1-2H3
InChIKeyBQSKOOHROALOMM-UHFFFAOYSA-N
XLogP4.97
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.98
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) acetate
CID 13410
[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 129137278
[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] acetate
CID 59036912
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
4-chlorophenol;methoxymethane
CID 23617160
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 25141789
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate?
The IUPAC name of (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate (CID 157432623) is (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate.
What is the SMILES notation for (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate?
The canonical SMILES for (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate is CC(=O)Oc1ccc(O)cc1.CC(C)(C)C(=O)Oc1ccc(Cl)cc1.COC(C)=O.COC(C)=O.
What is the InChIKey of (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate?
The InChIKey is BQSKOOHROALOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2.C8H8O3.2C3H6O2/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9;1-6(9)11-8-4-2-7(10)3-5-8;2*1-3(4)5-2/h4-7H,1-3H3;2-5,10H,1H3;2*1-2H3.
What are the key properties of (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate?
(4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate has a molecular weight of 512.98 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate is sourced from PubChem (CID 157432623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).