[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate

C75H147NO5 — CID 138194034

IUPAC[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H147NO5/c1-3-5-7-9-11-13-15-17-18-19-35-39-42-45-49-53-57-61-65-69-75(80)81-70-66-62-58-54-50-46-43-40-37-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-36-38-41-44-48-52-56-60-64-68-74(79)76-72(71-77)73(78)67-63-59-55-51-47-16-14-12-10-8-6-4-2/h63,67,72-73,77-78H,3-62,64-66,68-71H2,1-2H3,(H,76,79)/b67-63+
InChIKeyKISISZCUERLEHG-SUUXKQSUSA-N
MW1143.00 g/mol
LogP24.32
Rot. Bonds71

About [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate

[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate (PubChem CID 138194034) has the molecular formula C75H147NO5 and a molecular weight of 1143.00 g/mol. Its IUPAC name is [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate.

Molecular Properties

Compound Name[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate
PubChem CID138194034
Molecular FormulaC75H147NO5
Molecular Weight1143.00 g/mol
Exact Mass1142.13
IUPAC Name[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H147NO5/c1-3-5-7-9-11-13-15-17-18-19-35-39-42-45-49-53-57-61-65-69-75(80)81-70-66-62-58-54-50-46-43-40-37-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-36-38-41-44-48-52-56-60-64-68-74(79)76-72(71-77)73(78)67-63-59-55-51-47-16-14-12-10-8-6-4-2/h63,67,72-73,77-78H,3-62,64-66,68-71H2,1-2H3,(H,76,79)/b67-63+
InChIKeyKISISZCUERLEHG-SUUXKQSUSA-N
XLogP24.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds71
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.00
LogP ≤ 524.32
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 [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate with MolForge

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Launch Full Analysis

Related Compounds

[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate
CID 138296289
[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
[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate
CID 138236303

Frequently Asked Questions

What is the IUPAC name of [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate?
The IUPAC name of [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate (CID 138194034) is [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate.
What is the SMILES notation for [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate?
The canonical SMILES for [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate is CCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate?
The InChIKey is KISISZCUERLEHG-SUUXKQSUSA-N. The full InChI is InChI=1S/C75H147NO5/c1-3-5-7-9-11-13-15-17-18-19-35-39-42-45-49-53-57-61-65-69-75(80)81-70-66-62-58-54-50-46-43-40-37-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-36-38-41-44-48-52-56-60-64-68-74(79)76-72(71-77)73(78)67-63-59-55-51-47-16-14-12-10-8-6-4-2/h63,67,72-73,77-78H,3-62,64-66,68-71H2,1-2H3,(H,76,79)/b67-63+.
What are the key properties of [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate?
[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate has a molecular weight of 1143.00 g/mol, XLogP of 24.32, 71 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate is sourced from PubChem (CID 138194034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).