[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate

C47H93NO5 — CID 176602742

IUPAC[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCCC(C)(C)CCCCN(CCCCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC
InChIInChI=1S/C47H93NO5/c1-6-9-12-15-16-20-25-34-45(50)52-42-37-47(4,5)36-27-29-39-48(40-30-31-41-49)38-28-22-17-21-26-35-46(51)53-43-44(32-23-18-13-10-7-2)33-24-19-14-11-8-3/h44,49H,6-43H2,1-5H3
InChIKeyYJWHHESTSYPLCS-UHFFFAOYSA-N
MW752.26 g/mol
LogP13.55
Rot. Bonds42

About [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate

[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate (PubChem CID 176602742) has the molecular formula C47H93NO5 and a molecular weight of 752.26 g/mol. Its IUPAC name is [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate.

Molecular Properties

Compound Name[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
PubChem CID176602742
Molecular FormulaC47H93NO5
Molecular Weight752.26 g/mol
Exact Mass751.71
IUPAC Name[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCCC(C)(C)CCCCN(CCCCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC
InChIInChI=1S/C47H93NO5/c1-6-9-12-15-16-20-25-34-45(50)52-42-37-47(4,5)36-27-29-39-48(40-30-31-41-49)38-28-22-17-21-26-35-46(51)53-43-44(32-23-18-13-10-7-2)33-24-19-14-11-8-3/h44,49H,6-43H2,1-5H3
InChIKeyYJWHHESTSYPLCS-UHFFFAOYSA-N
XLogP13.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.26
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
[7-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602846
ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
CID 176689604
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877

Frequently Asked Questions

What is the IUPAC name of [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate?
The IUPAC name of [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate (CID 176602742) is [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate.
What is the SMILES notation for [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate?
The canonical SMILES for [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate is CCCCCCCCCC(=O)OCCC(C)(C)CCCCN(CCCCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC.
What is the InChIKey of [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate?
The InChIKey is YJWHHESTSYPLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO5/c1-6-9-12-15-16-20-25-34-45(50)52-42-37-47(4,5)36-27-29-39-48(40-30-31-41-49)38-28-22-17-21-26-35-46(51)53-43-44(32-23-18-13-10-7-2)33-24-19-14-11-8-3/h44,49H,6-43H2,1-5H3.
What are the key properties of [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate?
[7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate has a molecular weight of 752.26 g/mol, XLogP of 13.55, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[8-(2-heptylnonoxy)-8-oxooctyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate is sourced from PubChem (CID 176602742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).