4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid

C46H87NO7 — CID 176786145

IUPAC4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C46H87NO7/c1-4-7-10-13-16-17-18-24-32-41-53-45(51)35-29-25-31-40-47(43(48)37-38-44(49)50)39-30-23-19-22-28-36-46(52)54-42(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h42H,4-41H2,1-3H3,(H,49,50)
InChIKeyGUXOWXJKUVVARQ-UHFFFAOYSA-N
MW766.20 g/mol
LogP13.07
Rot. Bonds42

About 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid

4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid (PubChem CID 176786145) has the molecular formula C46H87NO7 and a molecular weight of 766.20 g/mol. Its IUPAC name is 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
PubChem CID176786145
Molecular FormulaC46H87NO7
Molecular Weight766.20 g/mol
Exact Mass765.65
IUPAC Name4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C46H87NO7/c1-4-7-10-13-16-17-18-24-32-41-53-45(51)35-29-25-31-40-47(43(48)37-38-44(49)50)39-30-23-19-22-28-36-46(52)54-42(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h42H,4-41H2,1-3H3,(H,49,50)
InChIKeyGUXOWXJKUVVARQ-UHFFFAOYSA-N
XLogP13.07
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.20
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid
CID 178056619
heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 167695416
3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 130238352
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077

Frequently Asked Questions

What is the IUPAC name of 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid (CID 176786145) is 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)CCC(=O)O.
What is the InChIKey of 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid?
The InChIKey is GUXOWXJKUVVARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87NO7/c1-4-7-10-13-16-17-18-24-32-41-53-45(51)35-29-25-31-40-47(43(48)37-38-44(49)50)39-30-23-19-22-28-36-46(52)54-42(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h42H,4-41H2,1-3H3,(H,49,50).
What are the key properties of 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid?
4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid has a molecular weight of 766.20 g/mol, XLogP of 13.07, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 176786145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).