8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid

C26H47NO7 — CID 174316798

IUPAC8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid
SMILESCCCCCCOC(=O)/C=C/C(=O)OCCCCCCN(CCO)CCCCCCCC(=O)O
InChIInChI=1S/C26H47NO7/c1-2-3-4-13-22-33-25(31)16-17-26(32)34-23-14-9-8-12-19-27(20-21-28)18-11-7-5-6-10-15-24(29)30/h16-17,28H,2-15,18-23H2,1H3,(H,29,30)/b17-16+
InChIKeyOFQYMQXWNZAMPG-WUKNDPDISA-N
MW485.66 g/mol
LogP4.49
Rot. Bonds24

About 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid

8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid (PubChem CID 174316798) has the molecular formula C26H47NO7 and a molecular weight of 485.66 g/mol. Its IUPAC name is 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid
PubChem CID174316798
Molecular FormulaC26H47NO7
Molecular Weight485.66 g/mol
Exact Mass485.34
IUPAC Name8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid
SMILESCCCCCCOC(=O)/C=C/C(=O)OCCCCCCN(CCO)CCCCCCCC(=O)O
InChIInChI=1S/C26H47NO7/c1-2-3-4-13-22-33-25(31)16-17-26(32)34-23-14-9-8-12-19-27(20-21-28)18-11-7-5-6-10-15-24(29)30/h16-17,28H,2-15,18-23H2,1H3,(H,29,30)/b17-16+
InChIKeyOFQYMQXWNZAMPG-WUKNDPDISA-N
XLogP4.49
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid?
The IUPAC name of 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid (CID 174316798) is 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid.
What is the SMILES notation for 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid?
The canonical SMILES for 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid is CCCCCCOC(=O)/C=C/C(=O)OCCCCCCN(CCO)CCCCCCCC(=O)O.
What is the InChIKey of 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid?
The InChIKey is OFQYMQXWNZAMPG-WUKNDPDISA-N. The full InChI is InChI=1S/C26H47NO7/c1-2-3-4-13-22-33-25(31)16-17-26(32)34-23-14-9-8-12-19-27(20-21-28)18-11-7-5-6-10-15-24(29)30/h16-17,28H,2-15,18-23H2,1H3,(H,29,30)/b17-16+.
What are the key properties of 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid?
8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid has a molecular weight of 485.66 g/mol, XLogP of 4.49, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[(E)-4-hexoxy-4-oxobut-2-enoyl]oxyhexyl-(2-hydroxyethyl)amino]octanoic acid is sourced from PubChem (CID 174316798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).