heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C47H91NO5 — CID 170672526

IUPACheptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1(CO)CC1
InChIInChI=1S/C47H91NO5/c1-4-7-10-13-16-17-18-24-32-41-52-45(50)35-29-25-31-40-48(42-47(43-49)37-38-47)39-30-23-19-22-28-36-46(51)53-44(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h44,49H,4-43H2,1-3H3
InChIKeyJOHXGCNDQRWPHG-UHFFFAOYSA-N
MW750.25 g/mol
LogP13.45
Rot. Bonds42

About heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 170672526) has the molecular formula C47H91NO5 and a molecular weight of 750.25 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID170672526
Molecular FormulaC47H91NO5
Molecular Weight750.25 g/mol
Exact Mass749.69
IUPAC Nameheptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1(CO)CC1
InChIInChI=1S/C47H91NO5/c1-4-7-10-13-16-17-18-24-32-41-52-45(50)35-29-25-31-40-48(42-47(43-49)37-38-47)39-30-23-19-22-28-36-46(51)53-44(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h44,49H,4-43H2,1-3H3
InChIKeyJOHXGCNDQRWPHG-UHFFFAOYSA-N
XLogP13.45
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 ≤ 513.45
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

nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate
CID 176602660
nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate
CID 176602594
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 170672526) is heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1(CO)CC1.
What is the InChIKey of heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is JOHXGCNDQRWPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO5/c1-4-7-10-13-16-17-18-24-32-41-52-45(50)35-29-25-31-40-48(42-47(43-49)37-38-47)39-30-23-19-22-28-36-46(51)53-44(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h44,49H,4-43H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 750.25 g/mol, XLogP of 13.45, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 170672526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).