(5-oxocyclohex-3-en-1-yl)methyl butanoate

C11H16O3 — CID 18951498

IUPAC(5-oxocyclohex-3-en-1-yl)methyl butanoate
SMILESCCCC(=O)OCC1CC=CC(=O)C1
InChIInChI=1S/C11H16O3/c1-2-4-11(13)14-8-9-5-3-6-10(12)7-9/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyIQLKWACBFVDRIO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds4

About (5-oxocyclohex-3-en-1-yl)methyl butanoate

(5-oxocyclohex-3-en-1-yl)methyl butanoate (PubChem CID 18951498) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (5-oxocyclohex-3-en-1-yl)methyl butanoate.

Molecular Properties

Compound Name(5-oxocyclohex-3-en-1-yl)methyl butanoate
PubChem CID18951498
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(5-oxocyclohex-3-en-1-yl)methyl butanoate
SMILESCCCC(=O)OCC1CC=CC(=O)C1
InChIInChI=1S/C11H16O3/c1-2-4-11(13)14-8-9-5-3-6-10(12)7-9/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyIQLKWACBFVDRIO-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-oxocyclohex-3-en-1-yl)methyl butanoate?
The IUPAC name of (5-oxocyclohex-3-en-1-yl)methyl butanoate (CID 18951498) is (5-oxocyclohex-3-en-1-yl)methyl butanoate.
What is the SMILES notation for (5-oxocyclohex-3-en-1-yl)methyl butanoate?
The canonical SMILES for (5-oxocyclohex-3-en-1-yl)methyl butanoate is CCCC(=O)OCC1CC=CC(=O)C1.
What is the InChIKey of (5-oxocyclohex-3-en-1-yl)methyl butanoate?
The InChIKey is IQLKWACBFVDRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-4-11(13)14-8-9-5-3-6-10(12)7-9/h3,6,9H,2,4-5,7-8H2,1H3.
What are the key properties of (5-oxocyclohex-3-en-1-yl)methyl butanoate?
(5-oxocyclohex-3-en-1-yl)methyl butanoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxocyclohex-3-en-1-yl)methyl butanoate is sourced from PubChem (CID 18951498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).