heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate

C45H91NO5 — CID 142497720

IUPACheptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
SMILESCCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C27H55NO3.C18H36O2/c1-3-5-7-9-14-18-22-28(24-25-29)23-19-15-12-10-11-13-17-21-27(30)31-26-20-16-8-6-4-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3;17-18H,3-16H2,1-2H3
InChIKeyISJIJMQCYKJNHD-UHFFFAOYSA-N
MW726.22 g/mol
LogP13.30
Rot. Bonds41

About heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate

heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate (PubChem CID 142497720) has the molecular formula C45H91NO5 and a molecular weight of 726.22 g/mol. Its IUPAC name is heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate.

Molecular Properties

Compound Nameheptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
PubChem CID142497720
Molecular FormulaC45H91NO5
Molecular Weight726.22 g/mol
Exact Mass725.69
IUPAC Nameheptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
SMILESCCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C27H55NO3.C18H36O2/c1-3-5-7-9-14-18-22-28(24-25-29)23-19-15-12-10-11-13-17-21-27(30)31-26-20-16-8-6-4-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3;17-18H,3-16H2,1-2H3
InChIKeyISJIJMQCYKJNHD-UHFFFAOYSA-N
XLogP13.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.22
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate?
The IUPAC name of heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate (CID 142497720) is heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate.
What is the SMILES notation for heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate?
The canonical SMILES for heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate is CCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate?
The InChIKey is ISJIJMQCYKJNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO3.C18H36O2/c1-3-5-7-9-14-18-22-28(24-25-29)23-19-15-12-10-11-13-17-21-27(30)31-26-20-16-8-6-4-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3;17-18H,3-16H2,1-2H3.
What are the key properties of heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate?
heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate has a molecular weight of 726.22 g/mol, XLogP of 13.30, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate is sourced from PubChem (CID 142497720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).