[3-(2-methylpropyl)phenyl] acetate

C12H16O2 — CID 44589478

IUPAC[3-(2-methylpropyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CC(C)C)c1
InChIInChI=1S/C12H16O2/c1-9(2)7-11-5-4-6-12(8-11)14-10(3)13/h4-6,8-9H,7H2,1-3H3
InChIKeyUHZAJNDVWUQIRB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.81
Rot. Bonds3

About [3-(2-methylpropyl)phenyl] acetate

[3-(2-methylpropyl)phenyl] acetate (PubChem CID 44589478) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [3-(2-methylpropyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(2-methylpropyl)phenyl] acetate
PubChem CID44589478
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[3-(2-methylpropyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CC(C)C)c1
InChIInChI=1S/C12H16O2/c1-9(2)7-11-5-4-6-12(8-11)14-10(3)13/h4-6,8-9H,7H2,1-3H3
InChIKeyUHZAJNDVWUQIRB-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)phenyl] acetate?
The IUPAC name of [3-(2-methylpropyl)phenyl] acetate (CID 44589478) is [3-(2-methylpropyl)phenyl] acetate.
What is the SMILES notation for [3-(2-methylpropyl)phenyl] acetate?
The canonical SMILES for [3-(2-methylpropyl)phenyl] acetate is CC(=O)Oc1cccc(CC(C)C)c1.
What is the InChIKey of [3-(2-methylpropyl)phenyl] acetate?
The InChIKey is UHZAJNDVWUQIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(2)7-11-5-4-6-12(8-11)14-10(3)13/h4-6,8-9H,7H2,1-3H3.
What are the key properties of [3-(2-methylpropyl)phenyl] acetate?
[3-(2-methylpropyl)phenyl] acetate has a molecular weight of 192.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)phenyl] acetate is sourced from PubChem (CID 44589478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).