4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one

C11H18O4 — CID 45094376

IUPAC4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one
SMILESCCOC1C(OC)=CC(=O)CC1COC
InChIInChI=1S/C11H18O4/c1-4-15-11-8(7-13-2)5-9(12)6-10(11)14-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyYQBFWQXYGLCJKB-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.16
Rot. Bonds5

About 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one

4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one (PubChem CID 45094376) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one
PubChem CID45094376
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one
SMILESCCOC1C(OC)=CC(=O)CC1COC
InChIInChI=1S/C11H18O4/c1-4-15-11-8(7-13-2)5-9(12)6-10(11)14-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyYQBFWQXYGLCJKB-UHFFFAOYSA-N
XLogP1.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one?
The IUPAC name of 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one (CID 45094376) is 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one is CCOC1C(OC)=CC(=O)CC1COC.
What is the InChIKey of 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one?
The InChIKey is YQBFWQXYGLCJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-15-11-8(7-13-2)5-9(12)6-10(11)14-3/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one?
4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methoxy-5-(methoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 45094376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).