[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate

C48H89NO5 — CID 168858066

IUPAC[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCO)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H89NO5/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-37-47(51)53-42-45(34-29-30-38-49(39-40-50)46-35-31-36-46)43-54-48(52)41-44(32-26-12-9-6-3)33-27-24-14-11-8-5-2/h15-16,18-19,44-46,50H,4-14,17,20-43H2,1-3H3/b16-15-,19-18-
InChIKeyOBGXKVHVWYOHHI-GJLVVWLQSA-N
MW760.24 g/mol
LogP13.25
Rot. Bonds40

About [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate

[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 168858066) has the molecular formula C48H89NO5 and a molecular weight of 760.24 g/mol. Its IUPAC name is [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID168858066
Molecular FormulaC48H89NO5
Molecular Weight760.24 g/mol
Exact Mass759.67
IUPAC Name[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCO)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H89NO5/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-37-47(51)53-42-45(34-29-30-38-49(39-40-50)46-35-31-36-46)43-54-48(52)41-44(32-26-12-9-6-3)33-27-24-14-11-8-5-2/h15-16,18-19,44-46,50H,4-14,17,20-43H2,1-3H3/b16-15-,19-18-
InChIKeyOBGXKVHVWYOHHI-GJLVVWLQSA-N
XLogP13.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.24
LogP ≤ 513.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
CID 168857952
[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317480
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317572
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773540
[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317432
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 171770888
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496
5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate
CID 169317571

Frequently Asked Questions

What is the IUPAC name of [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 168858066) is [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCO)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC.
What is the InChIKey of [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is OBGXKVHVWYOHHI-GJLVVWLQSA-N. The full InChI is InChI=1S/C48H89NO5/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-37-47(51)53-42-45(34-29-30-38-49(39-40-50)46-35-31-36-46)43-54-48(52)41-44(32-26-12-9-6-3)33-27-24-14-11-8-5-2/h15-16,18-19,44-46,50H,4-14,17,20-43H2,1-3H3/b16-15-,19-18-.
What are the key properties of [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 760.24 g/mol, XLogP of 13.25, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 168858066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).