9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate

C47H95NO3 — CID 162366509

IUPAC9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate
SMILESC=COC(CCCCCCCC)CCCCCCCC.CCCCCCCCCCCOC(=O)CCCCCN(CCC)CCCCCCCC
InChIInChI=1S/C28H57NO2.C19H38O/c1-4-7-9-11-13-14-15-17-22-27-31-28(30)23-19-18-21-26-29(24-6-3)25-20-16-12-10-8-5-2;1-4-7-9-11-13-15-17-19(20-6-3)18-16-14-12-10-8-5-2/h4-27H2,1-3H3;6,19H,3-5,7-18H2,1-2H3
InChIKeyLNJPEOAXFQADPB-UHFFFAOYSA-N
MW722.28 g/mol
LogP15.71
Rot. Bonds41

About 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate

9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate (PubChem CID 162366509) has the molecular formula C47H95NO3 and a molecular weight of 722.28 g/mol. Its IUPAC name is 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate.

Molecular Properties

Compound Name9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate
PubChem CID162366509
Molecular FormulaC47H95NO3
Molecular Weight722.28 g/mol
Exact Mass721.73
IUPAC Name9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate
SMILESC=COC(CCCCCCCC)CCCCCCCC.CCCCCCCCCCCOC(=O)CCCCCN(CCC)CCCCCCCC
InChIInChI=1S/C28H57NO2.C19H38O/c1-4-7-9-11-13-14-15-17-22-27-31-28(30)23-19-18-21-26-29(24-6-3)25-20-16-12-10-8-5-2;1-4-7-9-11-13-15-17-19(20-6-3)18-16-14-12-10-8-5-2/h4-27H2,1-3H3;6,19H,3-5,7-18H2,1-2H3
InChIKeyLNJPEOAXFQADPB-UHFFFAOYSA-N
XLogP15.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.28
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
CID 142497720
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075

Frequently Asked Questions

What is the IUPAC name of 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate?
The IUPAC name of 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate (CID 162366509) is 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate.
What is the SMILES notation for 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate?
The canonical SMILES for 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate is C=COC(CCCCCCCC)CCCCCCCC.CCCCCCCCCCCOC(=O)CCCCCN(CCC)CCCCCCCC.
What is the InChIKey of 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate?
The InChIKey is LNJPEOAXFQADPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO2.C19H38O/c1-4-7-9-11-13-14-15-17-22-27-31-28(30)23-19-18-21-26-29(24-6-3)25-20-16-12-10-8-5-2;1-4-7-9-11-13-15-17-19(20-6-3)18-16-14-12-10-8-5-2/h4-27H2,1-3H3;6,19H,3-5,7-18H2,1-2H3.
What are the key properties of 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate?
9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate has a molecular weight of 722.28 g/mol, XLogP of 15.71, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate is sourced from PubChem (CID 162366509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).