(3-oxocyclohexen-1-yl) cyclohexanecarboxylate

C13H18O3 — CID 12049554

IUPAC(3-oxocyclohexen-1-yl) cyclohexanecarboxylate
SMILESO=C1C=C(OC(=O)C2CCCCC2)CCC1
InChIInChI=1S/C13H18O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h9-10H,1-8H2
InChIKeyMIENDYAAHSVRNA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.75
Rot. Bonds2

About (3-oxocyclohexen-1-yl) cyclohexanecarboxylate

(3-oxocyclohexen-1-yl) cyclohexanecarboxylate (PubChem CID 12049554) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) cyclohexanecarboxylate
PubChem CID12049554
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3-oxocyclohexen-1-yl) cyclohexanecarboxylate
SMILESO=C1C=C(OC(=O)C2CCCCC2)CCC1
InChIInChI=1S/C13H18O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h9-10H,1-8H2
InChIKeyMIENDYAAHSVRNA-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) cyclohexanecarboxylate?
The IUPAC name of (3-oxocyclohexen-1-yl) cyclohexanecarboxylate (CID 12049554) is (3-oxocyclohexen-1-yl) cyclohexanecarboxylate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) cyclohexanecarboxylate?
The canonical SMILES for (3-oxocyclohexen-1-yl) cyclohexanecarboxylate is O=C1C=C(OC(=O)C2CCCCC2)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) cyclohexanecarboxylate?
The InChIKey is MIENDYAAHSVRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h9-10H,1-8H2.
What are the key properties of (3-oxocyclohexen-1-yl) cyclohexanecarboxylate?
(3-oxocyclohexen-1-yl) cyclohexanecarboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) cyclohexanecarboxylate is sourced from PubChem (CID 12049554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).