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

C64H125NO5 — CID 138236303

IUPAC[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate
SMILESCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C64H125NO5/c1-3-5-7-9-11-13-14-34-38-42-46-50-54-58-64(69)70-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-63(68)65-61(60-66)62(67)56-52-48-44-40-12-10-8-6-4-2/h52,56,61-62,66-67H,3-51,53-55,57-60H2,1-2H3,(H,65,68)/b56-52+
InChIKeyPKIAUWVUSOTYHL-KTXFGQOHSA-N
MW988.71 g/mol
LogP20.03
Rot. Bonds60

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

[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate (PubChem CID 138236303) has the molecular formula C64H125NO5 and a molecular weight of 988.71 g/mol. Its IUPAC name is [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate.

Molecular Properties

Compound Name[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate
PubChem CID138236303
Molecular FormulaC64H125NO5
Molecular Weight988.71 g/mol
Exact Mass987.96
IUPAC Name[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate
SMILESCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C64H125NO5/c1-3-5-7-9-11-13-14-34-38-42-46-50-54-58-64(69)70-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-63(68)65-61(60-66)62(67)56-52-48-44-40-12-10-8-6-4-2/h52,56,61-62,66-67H,3-51,53-55,57-60H2,1-2H3,(H,65,68)/b56-52+
InChIKeyPKIAUWVUSOTYHL-KTXFGQOHSA-N
XLogP20.03
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds60
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.71
LogP ≤ 520.03
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 [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate with MolForge

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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
[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 [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate?
The IUPAC name of [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate (CID 138236303) is [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate.
What is the SMILES notation for [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate?
The canonical SMILES for [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate is CCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate?
The InChIKey is PKIAUWVUSOTYHL-KTXFGQOHSA-N. The full InChI is InChI=1S/C64H125NO5/c1-3-5-7-9-11-13-14-34-38-42-46-50-54-58-64(69)70-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-63(68)65-61(60-66)62(67)56-52-48-44-40-12-10-8-6-4-2/h52,56,61-62,66-67H,3-51,53-55,57-60H2,1-2H3,(H,65,68)/b56-52+.
What are the key properties of [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate?
[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate has a molecular weight of 988.71 g/mol, XLogP of 20.03, 60 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate is sourced from PubChem (CID 138236303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).