ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate

C13H20O4 — CID 135041487

IUPACethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
SMILESCCOC(=O)CCC1=C(OC)CC(C)CC1=O
InChIInChI=1S/C13H20O4/c1-4-17-13(15)6-5-10-11(14)7-9(2)8-12(10)16-3/h9H,4-8H2,1-3H3
InChIKeyMRMJHRBHYYMXHH-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds5

About ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate

ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate (PubChem CID 135041487) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
PubChem CID135041487
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
SMILESCCOC(=O)CCC1=C(OC)CC(C)CC1=O
InChIInChI=1S/C13H20O4/c1-4-17-13(15)6-5-10-11(14)7-9(2)8-12(10)16-3/h9H,4-8H2,1-3H3
InChIKeyMRMJHRBHYYMXHH-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate (CID 135041487) is ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate is CCOC(=O)CCC1=C(OC)CC(C)CC1=O.
What is the InChIKey of ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate?
The InChIKey is MRMJHRBHYYMXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-17-13(15)6-5-10-11(14)7-9(2)8-12(10)16-3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate?
ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate is sourced from PubChem (CID 135041487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).