4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde

C20H26O3 — CID 157176627

IUPAC4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde
SMILESCOC(OC)c1ccc(C)c(C)c1.Cc1ccc(C=O)cc1C
InChIInChI=1S/C11H16O2.C9H10O/c1-8-5-6-10(7-9(8)2)11(12-3)13-4;1-7-3-4-9(6-10)5-8(7)2/h5-7,11H,1-4H3;3-6H,1-2H3
InChIKeyAOBWTLZUTABGAA-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.71
Rot. Bonds4

About 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde

4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde (PubChem CID 157176627) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde
PubChem CID157176627
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde
SMILESCOC(OC)c1ccc(C)c(C)c1.Cc1ccc(C=O)cc1C
InChIInChI=1S/C11H16O2.C9H10O/c1-8-5-6-10(7-9(8)2)11(12-3)13-4;1-7-3-4-9(6-10)5-8(7)2/h5-7,11H,1-4H3;3-6H,1-2H3
InChIKeyAOBWTLZUTABGAA-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde?
The IUPAC name of 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde (CID 157176627) is 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde.
What is the SMILES notation for 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde?
The canonical SMILES for 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde is COC(OC)c1ccc(C)c(C)c1.Cc1ccc(C=O)cc1C.
What is the InChIKey of 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde?
The InChIKey is AOBWTLZUTABGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C9H10O/c1-8-5-6-10(7-9(8)2)11(12-3)13-4;1-7-3-4-9(6-10)5-8(7)2/h5-7,11H,1-4H3;3-6H,1-2H3.
What are the key properties of 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde?
4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde has a molecular weight of 314.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-1,2-dimethylbenzene;3,4-dimethylbenzaldehyde is sourced from PubChem (CID 157176627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).