formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate

C44H89NO7 — CID 176570935

IUPACformic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)CCCCCCCN(CCO)CCCCCCCOC(=O)C(C)CCCCCC.O=CO.O=CO
InChIInChI=1S/C42H85NO3.2CH2O2/c1-5-8-11-14-18-25-32-41(33-26-19-15-12-9-6-2)34-27-20-16-21-28-35-43(37-38-44)36-29-22-17-23-30-39-46-42(45)40(4)31-24-13-10-7-3;2*2-1-3/h40-41,44H,5-39H2,1-4H3;2*1H,(H,2,3)
InChIKeyCFZFUPPHXIVAFJ-UHFFFAOYSA-N
MW744.20 g/mol
LogP12.24
Rot. Bonds38

About formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate

formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate (PubChem CID 176570935) has the molecular formula C44H89NO7 and a molecular weight of 744.20 g/mol. Its IUPAC name is formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate.

Molecular Properties

Compound Nameformic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate
PubChem CID176570935
Molecular FormulaC44H89NO7
Molecular Weight744.20 g/mol
Exact Mass743.66
IUPAC Nameformic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)CCCCCCCN(CCO)CCCCCCCOC(=O)C(C)CCCCCC.O=CO.O=CO
InChIInChI=1S/C42H85NO3.2CH2O2/c1-5-8-11-14-18-25-32-41(33-26-19-15-12-9-6-2)34-27-20-16-21-28-35-43(37-38-44)36-29-22-17-23-30-39-46-42(45)40(4)31-24-13-10-7-3;2*2-1-3/h40-41,44H,5-39H2,1-4H3;2*1H,(H,2,3)
InChIKeyCFZFUPPHXIVAFJ-UHFFFAOYSA-N
XLogP12.24
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.20
LogP ≤ 512.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate with MolForge

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Related Compounds

7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
CID 176602496
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
CID 171659004
formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate
CID 170754802
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272

Frequently Asked Questions

What is the IUPAC name of formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate?
The IUPAC name of formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate (CID 176570935) is formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate.
What is the SMILES notation for formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate?
The canonical SMILES for formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate is CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCO)CCCCCCCOC(=O)C(C)CCCCCC.O=CO.O=CO.
What is the InChIKey of formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate?
The InChIKey is CFZFUPPHXIVAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85NO3.2CH2O2/c1-5-8-11-14-18-25-32-41(33-26-19-15-12-9-6-2)34-27-20-16-21-28-35-43(37-38-44)36-29-22-17-23-30-39-46-42(45)40(4)31-24-13-10-7-3;2*2-1-3/h40-41,44H,5-39H2,1-4H3;2*1H,(H,2,3).
What are the key properties of formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate?
formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate has a molecular weight of 744.20 g/mol, XLogP of 12.24, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate is sourced from PubChem (CID 176570935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).