3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate

C16H22O6 — CID 59223849

IUPAC3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate
SMILESCOCCCOC(=O)c1ccc(C=O)c(OCCCOC)c1
InChIInChI=1S/C16H22O6/c1-19-7-3-9-21-15-11-13(5-6-14(15)12-17)16(18)22-10-4-8-20-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyPRPHUEQUXQJCKN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.11
Rot. Bonds11

About 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate

3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate (PubChem CID 59223849) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate.

Molecular Properties

Compound Name3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate
PubChem CID59223849
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate
SMILESCOCCCOC(=O)c1ccc(C=O)c(OCCCOC)c1
InChIInChI=1S/C16H22O6/c1-19-7-3-9-21-15-11-13(5-6-14(15)12-17)16(18)22-10-4-8-20-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyPRPHUEQUXQJCKN-UHFFFAOYSA-N
XLogP2.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.11
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 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate?
The IUPAC name of 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate (CID 59223849) is 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate.
What is the SMILES notation for 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate?
The canonical SMILES for 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate is COCCCOC(=O)c1ccc(C=O)c(OCCCOC)c1.
What is the InChIKey of 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate?
The InChIKey is PRPHUEQUXQJCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-19-7-3-9-21-15-11-13(5-6-14(15)12-17)16(18)22-10-4-8-20-2/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate?
3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate has a molecular weight of 310.35 g/mol, XLogP of 2.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate is sourced from PubChem (CID 59223849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).