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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate
CID 59134665
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate
CID 88691780
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
methyl 4-amino-3-octoxybenzoate
CID 15434652

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).