dioctadecyl 2-aminopentanedioate

C41H81NO4 — CID 10078023

IUPACdioctadecyl 2-aminopentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-40(43)36-35-39(42)41(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3
InChIKeyUHKSAROHCMYCOV-UHFFFAOYSA-N
MW652.10 g/mol
LogP12.70
Rot. Bonds38

About dioctadecyl 2-aminopentanedioate

dioctadecyl 2-aminopentanedioate (PubChem CID 10078023) has the molecular formula C41H81NO4 and a molecular weight of 652.10 g/mol. Its IUPAC name is dioctadecyl 2-aminopentanedioate.

Molecular Properties

Compound Namedioctadecyl 2-aminopentanedioate
PubChem CID10078023
Molecular FormulaC41H81NO4
Molecular Weight652.10 g/mol
Exact Mass651.62
IUPAC Namedioctadecyl 2-aminopentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-40(43)36-35-39(42)41(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3
InChIKeyUHKSAROHCMYCOV-UHFFFAOYSA-N
XLogP12.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.10
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
heptyl 4-amino-5-oxohexanoate
CID 145221030
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127

Frequently Asked Questions

What is the IUPAC name of dioctadecyl 2-aminopentanedioate?
The IUPAC name of dioctadecyl 2-aminopentanedioate (CID 10078023) is dioctadecyl 2-aminopentanedioate.
What is the SMILES notation for dioctadecyl 2-aminopentanedioate?
The canonical SMILES for dioctadecyl 2-aminopentanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(N)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl 2-aminopentanedioate?
The InChIKey is UHKSAROHCMYCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-40(43)36-35-39(42)41(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3.
What are the key properties of dioctadecyl 2-aminopentanedioate?
dioctadecyl 2-aminopentanedioate has a molecular weight of 652.10 g/mol, XLogP of 12.70, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl 2-aminopentanedioate is sourced from PubChem (CID 10078023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).