4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one

C12H16O3 — CID 11031043

IUPAC4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(COCOC)C=CC(=O)C=C1
InChIInChI=1S/C12H16O3/c1-3-6-12(9-15-10-14-2)7-4-11(13)5-8-12/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyIIJKGGXYTOHJIX-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.86
Rot. Bonds6

About 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one

4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 11031043) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID11031043
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(COCOC)C=CC(=O)C=C1
InChIInChI=1S/C12H16O3/c1-3-6-12(9-15-10-14-2)7-4-11(13)5-8-12/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyIIJKGGXYTOHJIX-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 11031043) is 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CCC1(COCOC)C=CC(=O)C=C1.
What is the InChIKey of 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The InChIKey is IIJKGGXYTOHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-6-12(9-15-10-14-2)7-4-11(13)5-8-12/h3-5,7-8H,1,6,9-10H2,2H3.
What are the key properties of 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?
4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxymethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11031043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).