2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate

C34H59NO5 — CID 135329571

IUPAC2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C34H59NO5/c1-3-5-7-9-12-16-20-32(21-17-13-10-8-6-4-2)40-33(37)22-18-14-11-15-19-27-35-28-29-39-34(38)30-23-25-31(36)26-24-30/h23-26,32,35-36H,3-22,27-29H2,1-2H3
InChIKeyKAEBXKKEHXXFIZ-UHFFFAOYSA-N
MW561.85 g/mol
LogP8.89
Rot. Bonds27

About 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate

2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate (PubChem CID 135329571) has the molecular formula C34H59NO5 and a molecular weight of 561.85 g/mol. Its IUPAC name is 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate
PubChem CID135329571
Molecular FormulaC34H59NO5
Molecular Weight561.85 g/mol
Exact Mass561.44
IUPAC Name2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C34H59NO5/c1-3-5-7-9-12-16-20-32(21-17-13-10-8-6-4-2)40-33(37)22-18-14-11-15-19-27-35-28-29-39-34(38)30-23-25-31(36)26-24-30/h23-26,32,35-36H,3-22,27-29H2,1-2H3
InChIKeyKAEBXKKEHXXFIZ-UHFFFAOYSA-N
XLogP8.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.85
LogP ≤ 58.89
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

heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
butane;docosyl 4-hydroxybenzoate
CID 175271638

Frequently Asked Questions

What is the IUPAC name of 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate?
The IUPAC name of 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate (CID 135329571) is 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate.
What is the SMILES notation for 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate?
The canonical SMILES for 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate?
The InChIKey is KAEBXKKEHXXFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59NO5/c1-3-5-7-9-12-16-20-32(21-17-13-10-8-6-4-2)40-33(37)22-18-14-11-15-19-27-35-28-29-39-34(38)30-23-25-31(36)26-24-30/h23-26,32,35-36H,3-22,27-29H2,1-2H3.
What are the key properties of 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate?
2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate has a molecular weight of 561.85 g/mol, XLogP of 8.89, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethyl 4-hydroxybenzoate is sourced from PubChem (CID 135329571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).