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

C13H18O3 — CID 11085393

IUPAC4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(COCOC)C=CC(=O)C(C)=C1
InChIInChI=1S/C13H18O3/c1-4-6-13(9-16-10-15-3)7-5-12(14)11(2)8-13/h4-5,7-8H,1,6,9-10H2,2-3H3
InChIKeyUWPATTOAWIGQHC-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.25
Rot. Bonds6

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

4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 11085393) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID11085393
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(COCOC)C=CC(=O)C(C)=C1
InChIInChI=1S/C13H18O3/c1-4-6-13(9-16-10-15-3)7-5-12(14)11(2)8-13/h4-5,7-8H,1,6,9-10H2,2-3H3
InChIKeyUWPATTOAWIGQHC-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 11085393) is 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CCC1(COCOC)C=CC(=O)C(C)=C1.
What is the InChIKey of 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The InChIKey is UWPATTOAWIGQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-6-13(9-16-10-15-3)7-5-12(14)11(2)8-13/h4-5,7-8H,1,6,9-10H2,2-3H3.
What are the key properties of 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one?
4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxymethyl)-2-methyl-4-prop-2-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11085393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).