5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene

C11H16O2 — CID 143308938

IUPAC5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene
SMILESCOC(OC)C1=CCC(C)=CC=C1
InChIInChI=1S/C11H16O2/c1-9-5-4-6-10(8-7-9)11(12-2)13-3/h4-6,8,11H,7H2,1-3H3
InChIKeyKWHDWGYLIBJCIS-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds3

About 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene

5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene (PubChem CID 143308938) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene
PubChem CID143308938
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene
SMILESCOC(OC)C1=CCC(C)=CC=C1
InChIInChI=1S/C11H16O2/c1-9-5-4-6-10(8-7-9)11(12-2)13-3/h4-6,8,11H,7H2,1-3H3
InChIKeyKWHDWGYLIBJCIS-UHFFFAOYSA-N
XLogP2.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citral dimethyl acetal
CID 24191
1,1-Dimethoxyhex-2-ene, (2E)-
CID 6436486
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
CID 5352436
Geranial dimethyl acetal
CID 5352435
trans-2-HEXENAL DIMETHYLACETAL
CID 87582
4-(Dimethoxymethyl)phenylmagnesium bromide
CID 11265320
Nonadienal diethylacetal
CID 54478986
2-(1,1-Dimethoxyethyl)cyclohexa-1,3-diene
CID 70338625
2-(Dimethoxymethyl)cyclohexa-1,3-diene
CID 135045565
2,4-Heptadiene, 1,1-diethoxy-
CID 3085705
(3Z,5Z)-5-(dimethoxymethyl)-6-fluorohepta-1,3,5-triene
CID 90274331
Furfural acetal
CID 91748868

Frequently Asked Questions

What is the IUPAC name of 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene (CID 143308938) is 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene is COC(OC)C1=CCC(C)=CC=C1.
What is the InChIKey of 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene?
The InChIKey is KWHDWGYLIBJCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9-5-4-6-10(8-7-9)11(12-2)13-3/h4-6,8,11H,7H2,1-3H3.
What are the key properties of 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene?
5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene has a molecular weight of 180.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143308938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).