methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate

C22H28O6 — CID 171810853

IUPACmethoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate
SMILESCOC.COC(=O)c1cc(OCCCOc2ccc(C=O)c(C)c2)ccc1C
InChIInChI=1S/C20H22O5.C2H6O/c1-14-5-7-18(12-19(14)20(22)23-3)25-10-4-9-24-17-8-6-16(13-21)15(2)11-17;1-3-2/h5-8,11-13H,4,9-10H2,1-3H3;1-2H3
InChIKeyXIJQZKDBHPIVQA-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.01
Rot. Bonds8

About methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate

methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate (PubChem CID 171810853) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate
PubChem CID171810853
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namemethoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate
SMILESCOC.COC(=O)c1cc(OCCCOc2ccc(C=O)c(C)c2)ccc1C
InChIInChI=1S/C20H22O5.C2H6O/c1-14-5-7-18(12-19(14)20(22)23-3)25-10-4-9-24-17-8-6-16(13-21)15(2)11-17;1-3-2/h5-8,11-13H,4,9-10H2,1-3H3;1-2H3
InChIKeyXIJQZKDBHPIVQA-UHFFFAOYSA-N
XLogP4.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate?
The IUPAC name of methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate (CID 171810853) is methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate.
What is the SMILES notation for methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate?
The canonical SMILES for methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate is COC.COC(=O)c1cc(OCCCOc2ccc(C=O)c(C)c2)ccc1C.
What is the InChIKey of methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate?
The InChIKey is XIJQZKDBHPIVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5.C2H6O/c1-14-5-7-18(12-19(14)20(22)23-3)25-10-4-9-24-17-8-6-16(13-21)15(2)11-17;1-3-2/h5-8,11-13H,4,9-10H2,1-3H3;1-2H3.
What are the key properties of methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate?
methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate has a molecular weight of 388.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate is sourced from PubChem (CID 171810853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).