4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate

C40H76N2O6 — CID 10233599

IUPAC4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate
SMILESCCCCCC(N)C(O)C/C=C/CCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=C/CC(O)C(N)CCCCC
InChIInChI=1S/C40H76N2O6/c1-3-5-19-27-35(41)37(43)29-21-15-11-7-9-13-17-23-31-39(45)47-33-25-26-34-48-40(46)32-24-18-14-10-8-12-16-22-30-38(44)36(42)28-20-6-4-2/h15-16,21-22,35-38,43-44H,3-14,17-20,23-34,41-42H2,1-2H3/b21-15+,22-16+
InChIKeyBLKPOLACCBQVNC-YHARCJFQSA-N
MW681.06 g/mol
LogP8.74
Rot. Bonds35

About 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate

4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate (PubChem CID 10233599) has the molecular formula C40H76N2O6 and a molecular weight of 681.06 g/mol. Its IUPAC name is 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate
PubChem CID10233599
Molecular FormulaC40H76N2O6
Molecular Weight681.06 g/mol
Exact Mass680.57
IUPAC Name4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate
SMILESCCCCCC(N)C(O)C/C=C/CCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=C/CC(O)C(N)CCCCC
InChIInChI=1S/C40H76N2O6/c1-3-5-19-27-35(41)37(43)29-21-15-11-7-9-13-17-23-31-39(45)47-33-25-26-34-48-40(46)32-24-18-14-10-8-12-16-22-30-38(44)36(42)28-20-6-4-2/h15-16,21-22,35-38,43-44H,3-14,17-20,23-34,41-42H2,1-2H3/b21-15+,22-16+
InChIKeyBLKPOLACCBQVNC-YHARCJFQSA-N
XLogP8.74
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.06
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
13-amino-12-hydroxyoctadec-9-enoic acid
CID 91250953
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate?
The IUPAC name of 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate (CID 10233599) is 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate is CCCCCC(N)C(O)C/C=C/CCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=C/CC(O)C(N)CCCCC.
What is the InChIKey of 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate?
The InChIKey is BLKPOLACCBQVNC-YHARCJFQSA-N. The full InChI is InChI=1S/C40H76N2O6/c1-3-5-19-27-35(41)37(43)29-21-15-11-7-9-13-17-23-31-39(45)47-33-25-26-34-48-40(46)32-24-18-14-10-8-12-16-22-30-38(44)36(42)28-20-6-4-2/h15-16,21-22,35-38,43-44H,3-14,17-20,23-34,41-42H2,1-2H3/b21-15+,22-16+.
What are the key properties of 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate?
4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate has a molecular weight of 681.06 g/mol, XLogP of 8.74, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 10233599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).