(6-oxocyclohexa-1,3-dien-1-yl) butanoate

C10H12O3 — CID 69116675

IUPAC(6-oxocyclohexa-1,3-dien-1-yl) butanoate
SMILESCCCC(=O)OC1=CC=CCC1=O
InChIInChI=1S/C10H12O3/c1-2-5-10(12)13-9-7-4-3-6-8(9)11/h3-4,7H,2,5-6H2,1H3
InChIKeyVGSWGXSSQFFWRT-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.74
Rot. Bonds3

About (6-oxocyclohexa-1,3-dien-1-yl) butanoate

(6-oxocyclohexa-1,3-dien-1-yl) butanoate (PubChem CID 69116675) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (6-oxocyclohexa-1,3-dien-1-yl) butanoate.

Molecular Properties

Compound Name(6-oxocyclohexa-1,3-dien-1-yl) butanoate
PubChem CID69116675
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(6-oxocyclohexa-1,3-dien-1-yl) butanoate
SMILESCCCC(=O)OC1=CC=CCC1=O
InChIInChI=1S/C10H12O3/c1-2-5-10(12)13-9-7-4-3-6-8(9)11/h3-4,7H,2,5-6H2,1H3
InChIKeyVGSWGXSSQFFWRT-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-oxocyclohexa-1,3-dien-1-yl) butanoate?
The IUPAC name of (6-oxocyclohexa-1,3-dien-1-yl) butanoate (CID 69116675) is (6-oxocyclohexa-1,3-dien-1-yl) butanoate.
What is the SMILES notation for (6-oxocyclohexa-1,3-dien-1-yl) butanoate?
The canonical SMILES for (6-oxocyclohexa-1,3-dien-1-yl) butanoate is CCCC(=O)OC1=CC=CCC1=O.
What is the InChIKey of (6-oxocyclohexa-1,3-dien-1-yl) butanoate?
The InChIKey is VGSWGXSSQFFWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-5-10(12)13-9-7-4-3-6-8(9)11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of (6-oxocyclohexa-1,3-dien-1-yl) butanoate?
(6-oxocyclohexa-1,3-dien-1-yl) butanoate has a molecular weight of 180.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxocyclohexa-1,3-dien-1-yl) butanoate is sourced from PubChem (CID 69116675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).