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

C11H16O3 — CID 18951499

IUPAC(4-methyl-5-oxocyclohex-3-en-1-yl) butanoate
SMILESCCCC(=O)OC1CC=C(C)C(=O)C1
InChIInChI=1S/C11H16O3/c1-3-4-11(13)14-9-6-5-8(2)10(12)7-9/h5,9H,3-4,6-7H2,1-2H3
InChIKeyMHHZZDCSBKAUJO-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds3

About (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate

(4-methyl-5-oxocyclohex-3-en-1-yl) butanoate (PubChem CID 18951499) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate.

Molecular Properties

Compound Name(4-methyl-5-oxocyclohex-3-en-1-yl) butanoate
PubChem CID18951499
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(4-methyl-5-oxocyclohex-3-en-1-yl) butanoate
SMILESCCCC(=O)OC1CC=C(C)C(=O)C1
InChIInChI=1S/C11H16O3/c1-3-4-11(13)14-9-6-5-8(2)10(12)7-9/h5,9H,3-4,6-7H2,1-2H3
InChIKeyMHHZZDCSBKAUJO-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate?
The IUPAC name of (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate (CID 18951499) is (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate.
What is the SMILES notation for (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate?
The canonical SMILES for (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate is CCCC(=O)OC1CC=C(C)C(=O)C1.
What is the InChIKey of (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate?
The InChIKey is MHHZZDCSBKAUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-11(13)14-9-6-5-8(2)10(12)7-9/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate?
(4-methyl-5-oxocyclohex-3-en-1-yl) butanoate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxocyclohex-3-en-1-yl) butanoate is sourced from PubChem (CID 18951499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).