methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate

C33H52O9 — CID 15432843

IUPACmethyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate
SMILESCOC(=O)CCCCCCCCCCOc1cc(C(=O)OC)cc(OCCCCCCCCCCC(=O)OC)c1C=O
InChIInChI=1S/C33H52O9/c1-38-31(35)20-16-12-8-4-6-10-14-18-22-41-29-24-27(33(37)40-3)25-30(28(29)26-34)42-23-19-15-11-7-5-9-13-17-21-32(36)39-2/h24-26H,4-23H2,1-3H3
InChIKeyJGVGLNONNMCVKF-UHFFFAOYSA-N
MW592.77 g/mol
LogP7.41
Rot. Bonds26

About methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate

methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate (PubChem CID 15432843) has the molecular formula C33H52O9 and a molecular weight of 592.77 g/mol. Its IUPAC name is methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate
PubChem CID15432843
Molecular FormulaC33H52O9
Molecular Weight592.77 g/mol
Exact Mass592.36
IUPAC Namemethyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate
SMILESCOC(=O)CCCCCCCCCCOc1cc(C(=O)OC)cc(OCCCCCCCCCCC(=O)OC)c1C=O
InChIInChI=1S/C33H52O9/c1-38-31(35)20-16-12-8-4-6-10-14-18-22-41-29-24-27(33(37)40-3)25-30(28(29)26-34)42-23-19-15-11-7-5-9-13-17-21-32(36)39-2/h24-26H,4-23H2,1-3H3
InChIKeyJGVGLNONNMCVKF-UHFFFAOYSA-N
XLogP7.41
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate?
The IUPAC name of methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate (CID 15432843) is methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate.
What is the SMILES notation for methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate?
The canonical SMILES for methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate is COC(=O)CCCCCCCCCCOc1cc(C(=O)OC)cc(OCCCCCCCCCCC(=O)OC)c1C=O.
What is the InChIKey of methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate?
The InChIKey is JGVGLNONNMCVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O9/c1-38-31(35)20-16-12-8-4-6-10-14-18-22-41-29-24-27(33(37)40-3)25-30(28(29)26-34)42-23-19-15-11-7-5-9-13-17-21-32(36)39-2/h24-26H,4-23H2,1-3H3.
What are the key properties of methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate?
methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate has a molecular weight of 592.77 g/mol, XLogP of 7.41, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate is sourced from PubChem (CID 15432843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).