8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid

C34H67NO6 — CID 174317786

IUPAC8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)OCCCCCCN(CCO)CCCCCCCC(=O)O
InChIInChI=1S/C34H67NO6/c1-3-5-7-9-12-18-24-32(25-19-13-10-8-6-4-2)41-34(39)40-31-23-17-16-22-28-35(29-30-36)27-21-15-11-14-20-26-33(37)38/h32,36H,3-31H2,1-2H3,(H,37,38)
InChIKeyLTXQRWOZNNBXGC-UHFFFAOYSA-N
MW585.91 g/mol
LogP9.29
Rot. Bonds32

About 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid

8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid (PubChem CID 174317786) has the molecular formula C34H67NO6 and a molecular weight of 585.91 g/mol. Its IUPAC name is 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid
PubChem CID174317786
Molecular FormulaC34H67NO6
Molecular Weight585.91 g/mol
Exact Mass585.50
IUPAC Name8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)OCCCCCCN(CCO)CCCCCCCC(=O)O
InChIInChI=1S/C34H67NO6/c1-3-5-7-9-12-18-24-32(25-19-13-10-8-6-4-2)41-34(39)40-31-23-17-16-22-28-35(29-30-36)27-21-15-11-14-20-26-33(37)38/h32,36H,3-31H2,1-2H3,(H,37,38)
InChIKeyLTXQRWOZNNBXGC-UHFFFAOYSA-N
XLogP9.29
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.91
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]pentadecanoic acid
CID 174191624
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate
CID 176758949
8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(butyldisulfanyl)propanoate
CID 176758884
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080

Frequently Asked Questions

What is the IUPAC name of 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid?
The IUPAC name of 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid (CID 174317786) is 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid.
What is the SMILES notation for 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid?
The canonical SMILES for 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid is CCCCCCCCC(CCCCCCCC)OC(=O)OCCCCCCN(CCO)CCCCCCCC(=O)O.
What is the InChIKey of 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid?
The InChIKey is LTXQRWOZNNBXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO6/c1-3-5-7-9-12-18-24-32(25-19-13-10-8-6-4-2)41-34(39)40-31-23-17-16-22-28-35(29-30-36)27-21-15-11-14-20-26-33(37)38/h32,36H,3-31H2,1-2H3,(H,37,38).
What are the key properties of 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid?
8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid has a molecular weight of 585.91 g/mol, XLogP of 9.29, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid is sourced from PubChem (CID 174317786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).