[2-(2,2-dimethylpropyl)phenyl] acetate

C13H18O2 — CID 167209036

IUPAC[2-(2,2-dimethylpropyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC(C)(C)C
InChIInChI=1S/C13H18O2/c1-10(14)15-12-8-6-5-7-11(12)9-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyHAECSLIAGGGYGE-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.20
Rot. Bonds2

About [2-(2,2-dimethylpropyl)phenyl] acetate

[2-(2,2-dimethylpropyl)phenyl] acetate (PubChem CID 167209036) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)phenyl] acetate
PubChem CID167209036
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[2-(2,2-dimethylpropyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC(C)(C)C
InChIInChI=1S/C13H18O2/c1-10(14)15-12-8-6-5-7-11(12)9-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyHAECSLIAGGGYGE-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl] acetate
CID 159421207
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764
(2-buta-2,3-dienylphenyl) acetate
CID 91460850

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropyl)phenyl] acetate?
The IUPAC name of [2-(2,2-dimethylpropyl)phenyl] acetate (CID 167209036) is [2-(2,2-dimethylpropyl)phenyl] acetate.
What is the SMILES notation for [2-(2,2-dimethylpropyl)phenyl] acetate?
The canonical SMILES for [2-(2,2-dimethylpropyl)phenyl] acetate is CC(=O)Oc1ccccc1CC(C)(C)C.
What is the InChIKey of [2-(2,2-dimethylpropyl)phenyl] acetate?
The InChIKey is HAECSLIAGGGYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(14)15-12-8-6-5-7-11(12)9-13(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of [2-(2,2-dimethylpropyl)phenyl] acetate?
[2-(2,2-dimethylpropyl)phenyl] acetate has a molecular weight of 206.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)phenyl] acetate is sourced from PubChem (CID 167209036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).