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

C51H99NO5 — CID 138132011

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

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

[14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate (PubChem CID 138132011) has the molecular formula C51H99NO5 and a molecular weight of 806.35 g/mol. Its IUPAC name is [14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate.

Molecular Properties

Compound Name[14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate
PubChem CID138132011
Molecular FormulaC51H99NO5
Molecular Weight806.35 g/mol
Exact Mass805.75
IUPAC Name[14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C51H99NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-24-27-31-35-39-43-49(54)48(47-53)52-50(55)44-40-36-32-28-25-22-26-30-34-38-42-46-57-51(56)45-41-37-33-29-23-14-12-10-8-6-4-2/h39,43,48-49,53-54H,3-38,40-42,44-47H2,1-2H3,(H,52,55)/b43-39+
InChIKeyBYLMXOJBLBKWCU-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'}

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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
[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
[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate
CID 138236303

Frequently Asked Questions

What is the IUPAC name of [14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate?
The IUPAC name of [14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate (CID 138132011) is [14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate.
What is the SMILES notation for [14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate?
The canonical SMILES for [14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate is CCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate?
The InChIKey is BYLMXOJBLBKWCU-SYSTYOMDSA-N. The full InChI is InChI=1S/C51H99NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-24-27-31-35-39-43-49(54)48(47-53)52-50(55)44-40-36-32-28-25-22-26-30-34-38-42-46-57-51(56)45-41-37-33-29-23-14-12-10-8-6-4-2/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-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate?
[14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate 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-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate is sourced from PubChem (CID 138132011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).