[3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

C45H77NO4 — CID 6438605

IUPAC[3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C45H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,31-33,36-37,43,46H,3-16,21-30,34-35,38-41H2,1-2H3/b19-17+,20-18+
InChIKeyWQRUPNMGAOGBKC-XPWSMXQVSA-N
MW696.11 g/mol
LogP13.63
Rot. Bonds36

About [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

[3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (PubChem CID 6438605) has the molecular formula C45H77NO4 and a molecular weight of 696.11 g/mol. Its IUPAC name is [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
PubChem CID6438605
Molecular FormulaC45H77NO4
Molecular Weight696.11 g/mol
Exact Mass695.59
IUPAC Name[3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C45H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,31-33,36-37,43,46H,3-16,21-30,34-35,38-41H2,1-2H3/b19-17+,20-18+
InChIKeyWQRUPNMGAOGBKC-XPWSMXQVSA-N
XLogP13.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.11
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?
The IUPAC name of [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (CID 6438605) is [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.
What is the SMILES notation for [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?
The canonical SMILES for [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?
The InChIKey is WQRUPNMGAOGBKC-XPWSMXQVSA-N. The full InChI is InChI=1S/C45H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,31-33,36-37,43,46H,3-16,21-30,34-35,38-41H2,1-2H3/b19-17+,20-18+.
What are the key properties of [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?
[3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate has a molecular weight of 696.11 g/mol, XLogP of 13.63, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-anilino-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 6438605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).