2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate

C33H65NO6S — CID 170189691

IUPAC2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate
SMILESCCC(CC)COC(=O)CCCCCCC(O)CN(CCCS)CC(O)CCCCCCC(=O)OCC(CC)CC
InChIInChI=1S/C33H65NO6S/c1-5-28(6-2)26-39-32(37)20-15-11-9-13-18-30(35)24-34(22-17-23-41)25-31(36)19-14-10-12-16-21-33(38)40-27-29(7-3)8-4/h28-31,35-36,41H,5-27H2,1-4H3
InChIKeyCSTWWKPOEKJKOE-UHFFFAOYSA-N
MW603.95 g/mol
LogP6.97
Rot. Bonds29

About 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate

2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate (PubChem CID 170189691) has the molecular formula C33H65NO6S and a molecular weight of 603.95 g/mol. Its IUPAC name is 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate.

Molecular Properties

Compound Name2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate
PubChem CID170189691
Molecular FormulaC33H65NO6S
Molecular Weight603.95 g/mol
Exact Mass603.45
IUPAC Name2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate
SMILESCCC(CC)COC(=O)CCCCCCC(O)CN(CCCS)CC(O)CCCCCCC(=O)OCC(CC)CC
InChIInChI=1S/C33H65NO6S/c1-5-28(6-2)26-39-32(37)20-15-11-9-13-18-30(35)24-34(22-17-23-41)25-31(36)19-14-10-12-16-21-33(38)40-27-29(7-3)8-4/h28-31,35-36,41H,5-27H2,1-4H3
InChIKeyCSTWWKPOEKJKOE-UHFFFAOYSA-N
XLogP6.97
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.95
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylbutyl 12-methyltridecanoate
CID 24821354
2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate
CID 171080433
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate
CID 166078470
2-ethylhexyl 6-sulfanylhexanoate
CID 155738868
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate
CID 171428804
butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate
CID 166078478
2-ethylbutyl 9-[3-[2-[4-[2-[4-[bis(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]amino]-8-hydroxynonanoate
CID 170189688
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate?
The IUPAC name of 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate (CID 170189691) is 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate.
What is the SMILES notation for 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate?
The canonical SMILES for 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate is CCC(CC)COC(=O)CCCCCCC(O)CN(CCCS)CC(O)CCCCCCC(=O)OCC(CC)CC.
What is the InChIKey of 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate?
The InChIKey is CSTWWKPOEKJKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO6S/c1-5-28(6-2)26-39-32(37)20-15-11-9-13-18-30(35)24-34(22-17-23-41)25-31(36)19-14-10-12-16-21-33(38)40-27-29(7-3)8-4/h28-31,35-36,41H,5-27H2,1-4H3.
What are the key properties of 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate?
2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate has a molecular weight of 603.95 g/mol, XLogP of 6.97, 29 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 9-[[9-(2-ethylbutoxy)-2-hydroxy-9-oxononyl]-(3-sulfanylpropyl)amino]-8-hydroxynonanoate is sourced from PubChem (CID 170189691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).