(3-propan-2-ylphenyl) acetate

C11H14O2 — CID 578417

IUPAC(3-propan-2-ylphenyl) acetate
SMILESCC(=O)Oc1cccc(C(C)C)c1
InChIInChI=1S/C11H14O2/c1-8(2)10-5-4-6-11(7-10)13-9(3)12/h4-8H,1-3H3
InChIKeyFZYWCPJQIBXOOC-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.74
Rot. Bonds2

About (3-propan-2-ylphenyl) acetate

(3-propan-2-ylphenyl) acetate (PubChem CID 578417) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) acetate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) acetate
PubChem CID578417
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3-propan-2-ylphenyl) acetate
SMILESCC(=O)Oc1cccc(C(C)C)c1
InChIInChI=1S/C11H14O2/c1-8(2)10-5-4-6-11(7-10)13-9(3)12/h4-8H,1-3H3
InChIKeyFZYWCPJQIBXOOC-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.74
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-propan-2-ylphenyl) acetate?
The IUPAC name of (3-propan-2-ylphenyl) acetate (CID 578417) is (3-propan-2-ylphenyl) acetate.
What is the SMILES notation for (3-propan-2-ylphenyl) acetate?
The canonical SMILES for (3-propan-2-ylphenyl) acetate is CC(=O)Oc1cccc(C(C)C)c1.
What is the InChIKey of (3-propan-2-ylphenyl) acetate?
The InChIKey is FZYWCPJQIBXOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(2)10-5-4-6-11(7-10)13-9(3)12/h4-8H,1-3H3.
What are the key properties of (3-propan-2-ylphenyl) acetate?
(3-propan-2-ylphenyl) acetate has a molecular weight of 178.23 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) acetate is sourced from PubChem (CID 578417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).