hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C43H83NO5 — CID 155278414

IUPAChexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCC)C1CC1
InChIInChI=1S/C43H83NO5/c1-4-7-10-12-16-23-29-40(28-22-15-11-8-5-2)48-42(46)31-24-17-13-19-26-35-44(37-38-45)36-27-20-14-18-25-32-43(47)49-41(39-33-34-39)30-21-9-6-3/h39-41,45H,4-38H2,1-3H3
InChIKeyXSPMGXRXXKIGBF-UHFFFAOYSA-N
MW694.14 g/mol
LogP11.89
Rot. Bonds38

About hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 155278414) has the molecular formula C43H83NO5 and a molecular weight of 694.14 g/mol. Its IUPAC name is hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namehexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID155278414
Molecular FormulaC43H83NO5
Molecular Weight694.14 g/mol
Exact Mass693.63
IUPAC Namehexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCC)C1CC1
InChIInChI=1S/C43H83NO5/c1-4-7-10-12-16-23-29-40(28-22-15-11-8-5-2)48-42(46)31-24-17-13-19-26-35-44(37-38-45)36-27-20-14-18-25-32-43(47)49-41(39-33-34-39)30-21-9-6-3/h39-41,45H,4-38H2,1-3H3
InChIKeyXSPMGXRXXKIGBF-UHFFFAOYSA-N
XLogP11.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.14
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 129232754
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382

Frequently Asked Questions

What is the IUPAC name of hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 155278414) is hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCC)C1CC1.
What is the InChIKey of hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is XSPMGXRXXKIGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83NO5/c1-4-7-10-12-16-23-29-40(28-22-15-11-8-5-2)48-42(46)31-24-17-13-19-26-35-44(37-38-45)36-27-20-14-18-25-32-43(47)49-41(39-33-34-39)30-21-9-6-3/h39-41,45H,4-38H2,1-3H3.
What are the key properties of hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 694.14 g/mol, XLogP of 11.89, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 155278414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).