(3-oxocyclohexen-1-yl) propanoate

C9H12O3 — CID 12049552

IUPAC(3-oxocyclohexen-1-yl) propanoate
SMILESCCC(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C9H12O3/c1-2-9(11)12-8-5-3-4-7(10)6-8/h6H,2-5H2,1H3
InChIKeyLOLXFWMKMXXBAU-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.58
Rot. Bonds2

About (3-oxocyclohexen-1-yl) propanoate

(3-oxocyclohexen-1-yl) propanoate (PubChem CID 12049552) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) propanoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) propanoate
PubChem CID12049552
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3-oxocyclohexen-1-yl) propanoate
SMILESCCC(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C9H12O3/c1-2-9(11)12-8-5-3-4-7(10)6-8/h6H,2-5H2,1H3
InChIKeyLOLXFWMKMXXBAU-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.58
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) propanoate?
The IUPAC name of (3-oxocyclohexen-1-yl) propanoate (CID 12049552) is (3-oxocyclohexen-1-yl) propanoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) propanoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) propanoate is CCC(=O)OC1=CC(=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) propanoate?
The InChIKey is LOLXFWMKMXXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-9(11)12-8-5-3-4-7(10)6-8/h6H,2-5H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) propanoate?
(3-oxocyclohexen-1-yl) propanoate has a molecular weight of 168.19 g/mol, XLogP of 1.58, 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) propanoate is sourced from PubChem (CID 12049552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).