2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

C49H89NO5 — CID 169030177

IUPAC2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCc1ccccc1CCCCCC
InChIInChI=1S/C49H89NO5/c1-4-7-10-13-17-24-35-47(36-25-18-14-11-8-5-2)55-49(53)38-27-20-16-22-31-41-50(42-43-51)40-30-21-15-19-26-37-48(52)54-44-39-46-34-29-28-33-45(46)32-23-12-9-6-3/h28-29,33-34,47,51H,4-27,30-32,35-44H2,1-3H3
InChIKeyVRKKBCYQEWCOEN-UHFFFAOYSA-N
MW772.25 g/mol
LogP13.28
Rot. Bonds41

About 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (PubChem CID 169030177) has the molecular formula C49H89NO5 and a molecular weight of 772.25 g/mol. Its IUPAC name is 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Name2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
PubChem CID169030177
Molecular FormulaC49H89NO5
Molecular Weight772.25 g/mol
Exact Mass771.67
IUPAC Name2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCc1ccccc1CCCCCC
InChIInChI=1S/C49H89NO5/c1-4-7-10-13-17-24-35-47(36-25-18-14-11-8-5-2)55-49(53)38-27-20-16-22-31-41-50(42-43-51)40-30-21-15-19-26-37-48(52)54-44-39-46-34-29-28-33-45(46)32-23-12-9-6-3/h28-29,33-34,47,51H,4-27,30-32,35-44H2,1-3H3
InChIKeyVRKKBCYQEWCOEN-UHFFFAOYSA-N
XLogP13.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.25
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
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
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (CID 169030177) is 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCc1ccccc1CCCCCC.
What is the InChIKey of 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The InChIKey is VRKKBCYQEWCOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H89NO5/c1-4-7-10-13-17-24-35-47(36-25-18-14-11-8-5-2)55-49(53)38-27-20-16-22-31-41-50(42-43-51)40-30-21-15-19-26-37-48(52)54-44-39-46-34-29-28-33-45(46)32-23-12-9-6-3/h28-29,33-34,47,51H,4-27,30-32,35-44H2,1-3H3.
What are the key properties of 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate has a molecular weight of 772.25 g/mol, XLogP of 13.28, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 169030177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).