2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate

C47H91NO5 — CID 176602805

IUPAC2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCC1(CCCN(CCCCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)CC1
InChIInChI=1S/C47H91NO5/c1-4-7-10-13-14-20-27-42-52-45(50)33-28-34-47(36-37-47)35-29-40-48(39-25-26-41-49)38-24-19-15-18-23-32-46(51)53-43-44(30-21-16-11-8-5-2)31-22-17-12-9-6-3/h44,49H,4-43H2,1-3H3
InChIKeyYUEZMLNTSNRDCJ-UHFFFAOYSA-N
MW750.25 g/mol
LogP13.31
Rot. Bonds42

About 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate

2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate (PubChem CID 176602805) has the molecular formula C47H91NO5 and a molecular weight of 750.25 g/mol. Its IUPAC name is 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate.

Molecular Properties

Compound Name2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate
PubChem CID176602805
Molecular FormulaC47H91NO5
Molecular Weight750.25 g/mol
Exact Mass749.69
IUPAC Name2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCC1(CCCN(CCCCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)CC1
InChIInChI=1S/C47H91NO5/c1-4-7-10-13-14-20-27-42-52-45(50)33-28-34-47(36-37-47)35-29-40-48(39-25-26-41-49)38-24-19-15-18-23-32-46(51)53-43-44(30-21-16-11-8-5-2)31-22-17-12-9-6-3/h44,49H,4-43H2,1-3H3
InChIKeyYUEZMLNTSNRDCJ-UHFFFAOYSA-N
XLogP13.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.25
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate with MolForge

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Related Compounds

2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate
CID 176602340
2-heptylnonyl 8-[2-hydroxyethyl-[5-[1-(2-nonoxy-2-oxoethyl)cyclopropyl]pentyl]amino]octanoate
CID 176602335
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate
CID 176602594
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
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-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate
CID 176602660

Frequently Asked Questions

What is the IUPAC name of 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate?
The IUPAC name of 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate (CID 176602805) is 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate.
What is the SMILES notation for 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate?
The canonical SMILES for 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate is CCCCCCCCCOC(=O)CCCC1(CCCN(CCCCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)CC1.
What is the InChIKey of 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate?
The InChIKey is YUEZMLNTSNRDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO5/c1-4-7-10-13-14-20-27-42-52-45(50)33-28-34-47(36-37-47)35-29-40-48(39-25-26-41-49)38-24-19-15-18-23-32-46(51)53-43-44(30-21-16-11-8-5-2)31-22-17-12-9-6-3/h44,49H,4-43H2,1-3H3.
What are the key properties of 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate?
2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate has a molecular weight of 750.25 g/mol, XLogP of 13.31, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate is sourced from PubChem (CID 176602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).