dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate

C55H107NO7 — CID 170431569

IUPACdioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C55H107NO7/c1-6-10-14-18-25-33-41-51(42-34-26-19-15-11-7-2)63-52(58)43-35-27-24-30-38-46-56(47-48-57)45-37-29-23-22-28-36-44-55(5,53(59)61-49-39-31-20-16-12-8-3)54(60)62-50-40-32-21-17-13-9-4/h51,57H,6-50H2,1-5H3
InChIKeyMISBRGWIHCLPTP-UHFFFAOYSA-N
MW894.46 g/mol
LogP15.58
Rot. Bonds50

About dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate

dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate (PubChem CID 170431569) has the molecular formula C55H107NO7 and a molecular weight of 894.46 g/mol. Its IUPAC name is dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate
PubChem CID170431569
Molecular FormulaC55H107NO7
Molecular Weight894.46 g/mol
Exact Mass893.80
IUPAC Namedioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C55H107NO7/c1-6-10-14-18-25-33-41-51(42-34-26-19-15-11-7-2)63-52(58)43-35-27-24-30-38-46-56(47-48-57)45-37-29-23-22-28-36-44-55(5,53(59)61-49-39-31-20-16-12-8-3)54(60)62-50-40-32-21-17-13-9-4/h51,57H,6-50H2,1-5H3
InChIKeyMISBRGWIHCLPTP-UHFFFAOYSA-N
XLogP15.58
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.46
LogP ≤ 515.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate with MolForge

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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
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839
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

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate?
The IUPAC name of dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate (CID 170431569) is dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate.
What is the SMILES notation for dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate?
The canonical SMILES for dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate is CCCCCCCCOC(=O)C(C)(CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate?
The InChIKey is MISBRGWIHCLPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H107NO7/c1-6-10-14-18-25-33-41-51(42-34-26-19-15-11-7-2)63-52(58)43-35-27-24-30-38-46-56(47-48-57)45-37-29-23-22-28-36-44-55(5,53(59)61-49-39-31-20-16-12-8-3)54(60)62-50-40-32-21-17-13-9-4/h51,57H,6-50H2,1-5H3.
What are the key properties of dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate?
dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate has a molecular weight of 894.46 g/mol, XLogP of 15.58, 50 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate is sourced from PubChem (CID 170431569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).