[31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate

C70H137NO5 — CID 138214020

IUPAC[31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate
SMILESCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-17-19-36-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-33-31-29-27-25-23-21-20-22-24-26-28-30-32-35-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+
InChIKeyMSQFEQPDBNUEEG-KVIBLYMBSA-N
MW1072.87 g/mol
LogP22.37
Rot. Bonds66

About [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate

[31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate (PubChem CID 138214020) has the molecular formula C70H137NO5 and a molecular weight of 1072.87 g/mol. Its IUPAC name is [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate.

Molecular Properties

Compound Name[31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate
PubChem CID138214020
Molecular FormulaC70H137NO5
Molecular Weight1072.87 g/mol
Exact Mass1072.05
IUPAC Name[31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate
SMILESCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-17-19-36-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-33-31-29-27-25-23-21-20-22-24-26-28-30-32-35-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+
InChIKeyMSQFEQPDBNUEEG-KVIBLYMBSA-N
XLogP22.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds66
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.87
LogP ≤ 522.37
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 [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate 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
[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 [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate?
The IUPAC name of [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate (CID 138214020) is [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate.
What is the SMILES notation for [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate?
The canonical SMILES for [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate is CCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate?
The InChIKey is MSQFEQPDBNUEEG-KVIBLYMBSA-N. The full InChI is InChI=1S/C70H137NO5/c1-3-5-7-9-11-13-15-17-19-36-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-33-31-29-27-25-23-21-20-22-24-26-28-30-32-35-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h58,62,67-68,72-73H,3-57,59-61,63-66H2,1-2H3,(H,71,74)/b62-58+.
What are the key properties of [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate?
[31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate has a molecular weight of 1072.87 g/mol, XLogP of 22.37, 66 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [31-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-31-oxohentriacontyl] nonadecanoate is sourced from PubChem (CID 138214020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).