dioctadecanoyl 2-(pentylamino)pentanedioate

C46H87NO6 — CID 87759401

IUPACdioctadecanoyl 2-(pentylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCC(NCCCCC)C(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H87NO6/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-43(48)52-45(50)40-39-42(47-41-36-9-6-3)46(51)53-44(49)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h42,47H,4-41H2,1-3H3
InChIKeyWJNQMWIQGDSZQM-UHFFFAOYSA-N
MW750.20 g/mol
LogP13.58
Rot. Bonds41

About dioctadecanoyl 2-(pentylamino)pentanedioate

dioctadecanoyl 2-(pentylamino)pentanedioate (PubChem CID 87759401) has the molecular formula C46H87NO6 and a molecular weight of 750.20 g/mol. Its IUPAC name is dioctadecanoyl 2-(pentylamino)pentanedioate.

Molecular Properties

Compound Namedioctadecanoyl 2-(pentylamino)pentanedioate
PubChem CID87759401
Molecular FormulaC46H87NO6
Molecular Weight750.20 g/mol
Exact Mass749.65
IUPAC Namedioctadecanoyl 2-(pentylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCC(NCCCCC)C(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H87NO6/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-43(48)52-45(50)40-39-42(47-41-36-9-6-3)46(51)53-44(49)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h42,47H,4-41H2,1-3H3
InChIKeyWJNQMWIQGDSZQM-UHFFFAOYSA-N
XLogP13.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.20
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid
CID 87316938
potassium 5-dodecanoyloxy-5-oxo-4-(pentylamino)pentanoate
CID 87316584
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
CID 135151678
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901

Frequently Asked Questions

What is the IUPAC name of dioctadecanoyl 2-(pentylamino)pentanedioate?
The IUPAC name of dioctadecanoyl 2-(pentylamino)pentanedioate (CID 87759401) is dioctadecanoyl 2-(pentylamino)pentanedioate.
What is the SMILES notation for dioctadecanoyl 2-(pentylamino)pentanedioate?
The canonical SMILES for dioctadecanoyl 2-(pentylamino)pentanedioate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCC(NCCCCC)C(=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecanoyl 2-(pentylamino)pentanedioate?
The InChIKey is WJNQMWIQGDSZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87NO6/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-43(48)52-45(50)40-39-42(47-41-36-9-6-3)46(51)53-44(49)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h42,47H,4-41H2,1-3H3.
What are the key properties of dioctadecanoyl 2-(pentylamino)pentanedioate?
dioctadecanoyl 2-(pentylamino)pentanedioate has a molecular weight of 750.20 g/mol, XLogP of 13.58, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecanoyl 2-(pentylamino)pentanedioate is sourced from PubChem (CID 87759401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).