[7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate

C40H72O7 — CID 138478459

IUPAC[7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate
SMILESCCCCCC/C=C/CCC(=O)OCCCCCCC(CCCCCCOC(=O)CC/C=C/CCCCCC)OC(=O)CCCOC
InChIInChI=1S/C40H72O7/c1-4-6-8-10-12-14-16-24-31-38(41)45-35-26-20-18-22-29-37(47-40(43)33-28-34-44-3)30-23-19-21-27-36-46-39(42)32-25-17-15-13-11-9-7-5-2/h14-17,37H,4-13,18-36H2,1-3H3/b16-14+,17-15+
InChIKeyCBKDAURRWNHNBB-YXLFCKQPSA-N
MW665.01 g/mol
LogP10.93
Rot. Bonds35

About [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate

[7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate (PubChem CID 138478459) has the molecular formula C40H72O7 and a molecular weight of 665.01 g/mol. Its IUPAC name is [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate.

Molecular Properties

Compound Name[7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate
PubChem CID138478459
Molecular FormulaC40H72O7
Molecular Weight665.01 g/mol
Exact Mass664.53
IUPAC Name[7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate
SMILESCCCCCC/C=C/CCC(=O)OCCCCCCC(CCCCCCOC(=O)CC/C=C/CCCCCC)OC(=O)CCCOC
InChIInChI=1S/C40H72O7/c1-4-6-8-10-12-14-16-24-31-38(41)45-35-26-20-18-22-29-37(47-40(43)33-28-34-44-3)30-23-19-21-27-36-46-39(42)32-25-17-15-13-11-9-7-5-2/h14-17,37H,4-13,18-36H2,1-3H3/b16-14+,17-15+
InChIKeyCBKDAURRWNHNBB-YXLFCKQPSA-N
XLogP10.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate?
The IUPAC name of [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate (CID 138478459) is [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate.
What is the SMILES notation for [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate?
The canonical SMILES for [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate is CCCCCC/C=C/CCC(=O)OCCCCCCC(CCCCCCOC(=O)CC/C=C/CCCCCC)OC(=O)CCCOC.
What is the InChIKey of [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate?
The InChIKey is CBKDAURRWNHNBB-YXLFCKQPSA-N. The full InChI is InChI=1S/C40H72O7/c1-4-6-8-10-12-14-16-24-31-38(41)45-35-26-20-18-22-29-37(47-40(43)33-28-34-44-3)30-23-19-21-27-36-46-39(42)32-25-17-15-13-11-9-7-5-2/h14-17,37H,4-13,18-36H2,1-3H3/b16-14+,17-15+.
What are the key properties of [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate?
[7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate has a molecular weight of 665.01 g/mol, XLogP of 10.93, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methoxybutanoyloxy)-13-[(E)-undec-4-enoyl]oxytridecyl] (E)-undec-4-enoate is sourced from PubChem (CID 138478459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).