2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate

C30H57F2NO3 — CID 169317747

IUPAC2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCO)C1CC(F)(F)C1
InChIInChI=1S/C30H57F2NO3/c1-3-5-7-9-11-14-18-27(19-15-12-10-8-6-4-2)26-36-29(35)20-16-13-17-21-33(22-23-34)28-24-30(31,32)25-28/h27-28,34H,3-26H2,1-2H3
InChIKeyHNVBCEJSMWOARW-UHFFFAOYSA-N
MW517.79 g/mol
LogP8.30
Rot. Bonds25

About 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate

2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate (PubChem CID 169317747) has the molecular formula C30H57F2NO3 and a molecular weight of 517.79 g/mol. Its IUPAC name is 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate
PubChem CID169317747
Molecular FormulaC30H57F2NO3
Molecular Weight517.79 g/mol
Exact Mass517.43
IUPAC Name2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCO)C1CC(F)(F)C1
InChIInChI=1S/C30H57F2NO3/c1-3-5-7-9-11-14-18-27(19-15-12-10-8-6-4-2)26-36-29(35)20-16-13-17-21-33(22-23-34)28-24-30(31,32)25-28/h27-28,34H,3-26H2,1-2H3
InChIKeyHNVBCEJSMWOARW-UHFFFAOYSA-N
XLogP8.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.79
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773540
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
2-octyldecyl 6-[2-hydroxyethyl-[2-[[6-(2-octyldecoxy)-6-oxohexyl]-(oxan-4-yl)amino]ethyl]amino]hexanoate
CID 169317655
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate (CID 169317747) is 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCO)C1CC(F)(F)C1.
What is the InChIKey of 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is HNVBCEJSMWOARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57F2NO3/c1-3-5-7-9-11-14-18-27(19-15-12-10-8-6-4-2)26-36-29(35)20-16-13-17-21-33(22-23-34)28-24-30(31,32)25-28/h27-28,34H,3-26H2,1-2H3.
What are the key properties of 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate?
2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 517.79 g/mol, XLogP of 8.30, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 169317747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).