(6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate

C11H14O3 — CID 71380227

IUPAC(6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C(C)C)C=CC=CC1=O
InChIInChI=1S/C11H14O3/c1-8(2)11(14-9(3)12)7-5-4-6-10(11)13/h4-8H,1-3H3
InChIKeyIFWXERCYAKSEAC-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds2

About (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate

(6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 71380227) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID71380227
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C(C)C)C=CC=CC1=O
InChIInChI=1S/C11H14O3/c1-8(2)11(14-9(3)12)7-5-4-6-10(11)13/h4-8H,1-3H3
InChIKeyIFWXERCYAKSEAC-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate (CID 71380227) is (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C(C)C)C=CC=CC1=O.
What is the InChIKey of (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is IFWXERCYAKSEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(2)11(14-9(3)12)7-5-4-6-10(11)13/h4-8H,1-3H3.
What are the key properties of (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate?
(6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 194.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1-propan-2-ylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 71380227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).