8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid

C28H53NO5 — CID 151488711

IUPAC8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid
SMILESCCCCCCC1CC1COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)O
InChIInChI=1S/C28H53NO5/c1-2-3-4-11-16-25-23-26(25)24-34-28(33)18-13-8-6-10-15-20-29(21-22-30)19-14-9-5-7-12-17-27(31)32/h25-26,30H,2-24H2,1H3,(H,31,32)
InChIKeyPNZSHQRGDUOLCH-UHFFFAOYSA-N
MW483.73 g/mol
LogP6.20
Rot. Bonds25

About 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid

8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid (PubChem CID 151488711) has the molecular formula C28H53NO5 and a molecular weight of 483.73 g/mol. Its IUPAC name is 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid
PubChem CID151488711
Molecular FormulaC28H53NO5
Molecular Weight483.73 g/mol
Exact Mass483.39
IUPAC Name8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid
SMILESCCCCCCC1CC1COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)O
InChIInChI=1S/C28H53NO5/c1-2-3-4-11-16-25-23-26(25)24-34-28(33)18-13-8-6-10-15-20-29(21-22-30)19-14-9-5-7-12-17-27(31)32/h25-26,30H,2-24H2,1H3,(H,31,32)
InChIKeyPNZSHQRGDUOLCH-UHFFFAOYSA-N
XLogP6.20
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid
CID 129218068
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;(2-hexylcyclopropyl)methyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[(8-dodecan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 161087924
nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155239407

Frequently Asked Questions

What is the IUPAC name of 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid?
The IUPAC name of 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid (CID 151488711) is 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid.
What is the SMILES notation for 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid?
The canonical SMILES for 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid is CCCCCCC1CC1COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)O.
What is the InChIKey of 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid?
The InChIKey is PNZSHQRGDUOLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO5/c1-2-3-4-11-16-25-23-26(25)24-34-28(33)18-13-8-6-10-15-20-29(21-22-30)19-14-9-5-7-12-17-27(31)32/h25-26,30H,2-24H2,1H3,(H,31,32).
What are the key properties of 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid?
8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid has a molecular weight of 483.73 g/mol, XLogP of 6.20, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid is sourced from PubChem (CID 151488711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).