heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane

C48H97NO4 — CID 164552030

IUPACheptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane
SMILESC=C(C)OCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCC(C)CCC
InChIInChI=1S/C35H69NO4.C13H28/c1-5-7-9-11-14-19-25-34(26-20-15-12-10-8-6-2)40-35(38)27-21-16-13-17-22-28-36(30-31-37)29-23-18-24-32-39-33(3)4;1-4-6-7-8-9-10-12-13(3)11-5-2/h34,37H,3,5-32H2,1-2,4H3;13H,4-12H2,1-3H3
InChIKeyHPMGGEJZZBPVCZ-UHFFFAOYSA-N
MW752.31 g/mol
LogP14.93
Rot. Bonds41

About heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane

heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane (PubChem CID 164552030) has the molecular formula C48H97NO4 and a molecular weight of 752.31 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane
PubChem CID164552030
Molecular FormulaC48H97NO4
Molecular Weight752.31 g/mol
Exact Mass751.74
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane
SMILESC=C(C)OCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCC(C)CCC
InChIInChI=1S/C35H69NO4.C13H28/c1-5-7-9-11-14-19-25-34(26-20-15-12-10-8-6-2)40-35(38)27-21-16-13-17-22-28-36(30-31-37)29-23-18-24-32-39-33(3)4;1-4-6-7-8-9-10-12-13(3)11-5-2/h34,37H,3,5-32H2,1-2,4H3;13H,4-12H2,1-3H3
InChIKeyHPMGGEJZZBPVCZ-UHFFFAOYSA-N
XLogP14.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.31
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate
CID 164551920
heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;2-methyldecane
CID 164551929
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
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
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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane (CID 164552030) is heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane is C=C(C)OCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCC(C)CCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane?
The InChIKey is HPMGGEJZZBPVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO4.C13H28/c1-5-7-9-11-14-19-25-34(26-20-15-12-10-8-6-2)40-35(38)27-21-16-13-17-22-28-36(30-31-37)29-23-18-24-32-39-33(3)4;1-4-6-7-8-9-10-12-13(3)11-5-2/h34,37H,3,5-32H2,1-2,4H3;13H,4-12H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane?
heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane has a molecular weight of 752.31 g/mol, XLogP of 14.93, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate;4-methyldodecane is sourced from PubChem (CID 164552030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).