undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C41H79NO5 — CID 129232754

IUPACundecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)C1CC1
InChIInChI=1S/C41H79NO5/c1-4-7-9-11-15-21-27-38(6-3)46-40(44)29-23-17-13-19-25-33-42(35-36-43)34-26-20-14-18-24-30-41(45)47-39(37-31-32-37)28-22-16-12-10-8-5-2/h37-39,43H,4-36H2,1-3H3
InChIKeyAXLNVQVGXKXISC-UHFFFAOYSA-N
MW666.09 g/mol
LogP11.11
Rot. Bonds36

About undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 129232754) has the molecular formula C41H79NO5 and a molecular weight of 666.09 g/mol. Its IUPAC name is undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID129232754
Molecular FormulaC41H79NO5
Molecular Weight666.09 g/mol
Exact Mass665.60
IUPAC Nameundecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)C1CC1
InChIInChI=1S/C41H79NO5/c1-4-7-9-11-15-21-27-38(6-3)46-40(44)29-23-17-13-19-25-33-42(35-36-43)34-26-20-14-18-24-30-41(45)47-39(37-31-32-37)28-22-16-12-10-8-5-2/h37-39,43H,4-36H2,1-3H3
InChIKeyAXLNVQVGXKXISC-UHFFFAOYSA-N
XLogP11.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.09
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278414
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate
CID 146464163
nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane
CID 171840807
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 129232754) is undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)C1CC1.
What is the InChIKey of undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is AXLNVQVGXKXISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO5/c1-4-7-9-11-15-21-27-38(6-3)46-40(44)29-23-17-13-19-25-33-42(35-36-43)34-26-20-14-18-24-30-41(45)47-39(37-31-32-37)28-22-16-12-10-8-5-2/h37-39,43H,4-36H2,1-3H3.
What are the key properties of undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 666.09 g/mol, XLogP of 11.11, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 129232754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).