[1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate

C40H73NO4 — CID 88888146

IUPAC[1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)C(C)=O
InChIInChI=1S/C40H73NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(43)41-36-38(37(3)42)45-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38H,4-17,22-36H2,1-3H3,(H,41,43)/b20-18+,21-19+
InChIKeySYPUQWAJYWDVEM-FRCMOREXSA-N
MW632.03 g/mol
LogP11.68
Rot. Bonds34

About [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate

[1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate (PubChem CID 88888146) has the molecular formula C40H73NO4 and a molecular weight of 632.03 g/mol. Its IUPAC name is [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate
PubChem CID88888146
Molecular FormulaC40H73NO4
Molecular Weight632.03 g/mol
Exact Mass631.55
IUPAC Name[1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)C(C)=O
InChIInChI=1S/C40H73NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(43)41-36-38(37(3)42)45-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38H,4-17,22-36H2,1-3H3,(H,41,43)/b20-18+,21-19+
InChIKeySYPUQWAJYWDVEM-FRCMOREXSA-N
XLogP11.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.03
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate?
The IUPAC name of [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate (CID 88888146) is [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate?
The canonical SMILES for [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)NCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)C(C)=O.
What is the InChIKey of [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate?
The InChIKey is SYPUQWAJYWDVEM-FRCMOREXSA-N. The full InChI is InChI=1S/C40H73NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(43)41-36-38(37(3)42)45-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38H,4-17,22-36H2,1-3H3,(H,41,43)/b20-18+,21-19+.
What are the key properties of [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate?
[1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate has a molecular weight of 632.03 g/mol, XLogP of 11.68, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(E)-octadec-9-enoyl]amino]-3-oxobutan-2-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 88888146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).