8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid

C30H58N2O5 — CID 172782107

IUPAC8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCC(=O)NC
InChIInChI=1S/C30H58N2O5/c1-3-4-5-6-7-14-19-27-37-30(36)23-16-11-9-13-18-25-32(26-20-21-28(33)31-2)24-17-12-8-10-15-22-29(34)35/h3-27H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyOJYSTNLEYYPMQD-UHFFFAOYSA-N
MW526.80 g/mol
LogP6.87
Rot. Bonds28

About 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid

8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid (PubChem CID 172782107) has the molecular formula C30H58N2O5 and a molecular weight of 526.80 g/mol. Its IUPAC name is 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid
PubChem CID172782107
Molecular FormulaC30H58N2O5
Molecular Weight526.80 g/mol
Exact Mass526.43
IUPAC Name8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCC(=O)NC
InChIInChI=1S/C30H58N2O5/c1-3-4-5-6-7-14-19-27-37-30(36)23-16-11-9-13-18-25-32(26-20-21-28(33)31-2)24-17-12-8-10-15-22-29(34)35/h3-27H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyOJYSTNLEYYPMQD-UHFFFAOYSA-N
XLogP6.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid with MolForge

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Related Compounds

nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
CID 166798426
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
12-nonoxy-12-oxododecanoic acid
CID 156769757
20-dodecanoyloxyicosanoic acid
CID 166098108
8-(10-nonanoyloxydecanoyloxy)octanoic acid
CID 173430215

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The IUPAC name of 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid (CID 172782107) is 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid.
What is the SMILES notation for 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The canonical SMILES for 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCC(=O)NC.
What is the InChIKey of 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
The InChIKey is OJYSTNLEYYPMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O5/c1-3-4-5-6-7-14-19-27-37-30(36)23-16-11-9-13-18-25-32(26-20-21-28(33)31-2)24-17-12-8-10-15-22-29(34)35/h3-27H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid?
8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid has a molecular weight of 526.80 g/mol, XLogP of 6.87, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid is sourced from PubChem (CID 172782107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).