[14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate

C51H99NO5 — CID 138208566

IUPAC[14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H99NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-27-31-35-39-43-49(54)48(47-53)52-50(55)44-40-36-32-28-24-22-26-30-34-38-42-46-57-51(56)45-41-37-33-29-25-16-14-12-10-8-6-4-2/h39,43,48-49,53-54H,3-38,40-42,44-47H2,1-2H3,(H,52,55)/b43-39+
InChIKeyMBULARMCYQFDCB-SYSTYOMDSA-N
MW806.35 g/mol
LogP14.96
Rot. Bonds47

About [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate

[14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate (PubChem CID 138208566) has the molecular formula C51H99NO5 and a molecular weight of 806.35 g/mol. Its IUPAC name is [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate.

Molecular Properties

Compound Name[14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate
PubChem CID138208566
Molecular FormulaC51H99NO5
Molecular Weight806.35 g/mol
Exact Mass805.75
IUPAC Name[14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H99NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-27-31-35-39-43-49(54)48(47-53)52-50(55)44-40-36-32-28-24-22-26-30-34-38-42-46-57-51(56)45-41-37-33-29-25-16-14-12-10-8-6-4-2/h39,43,48-49,53-54H,3-38,40-42,44-47H2,1-2H3,(H,52,55)/b43-39+
InChIKeyMBULARMCYQFDCB-SYSTYOMDSA-N
XLogP14.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.35
LogP ≤ 514.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate 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

[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate
CID 138296289
[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate
CID 138194034
[17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate
CID 138194372
[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate
CID 138231042
[18-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-18-oxooctadecyl] heptadecanoate
CID 138226978
[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate
CID 138177670
[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate
CID 138283965
[16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate
CID 138257224
[14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate
CID 138132011
[23-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-23-oxotricosyl] pentadecanoate
CID 138183694
[30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate
CID 138225069
[32-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-32-oxodotriacontyl] tetradecanoate
CID 138218795

Frequently Asked Questions

What is the IUPAC name of [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate?
The IUPAC name of [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate (CID 138208566) is [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate.
What is the SMILES notation for [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate?
The canonical SMILES for [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate is CCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate?
The InChIKey is MBULARMCYQFDCB-SYSTYOMDSA-N. The full InChI is InChI=1S/C51H99NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-27-31-35-39-43-49(54)48(47-53)52-50(55)44-40-36-32-28-24-22-26-30-34-38-42-46-57-51(56)45-41-37-33-29-25-16-14-12-10-8-6-4-2/h39,43,48-49,53-54H,3-38,40-42,44-47H2,1-2H3,(H,52,55)/b43-39+.
What are the key properties of [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate?
[14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate has a molecular weight of 806.35 g/mol, XLogP of 14.96, 47 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate is sourced from PubChem (CID 138208566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).