nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate

C40H81NO5 — CID 138492393

IUPACnonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
SMILESCCCCCCCCCOC(=O)CCCN(CCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C40H81NO5/c1-4-7-10-13-16-22-27-37-45-39(43)32-28-34-41(35-36-42)33-26-21-17-20-25-31-40(44)46-38(29-23-18-14-11-8-5-2)30-24-19-15-12-9-6-3/h38,40,42,44H,4-37H2,1-3H3
InChIKeyNLUKDDGVXFCWQH-UHFFFAOYSA-N
MW656.09 g/mol
LogP10.90
Rot. Bonds38

About nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate

nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate (PubChem CID 138492393) has the molecular formula C40H81NO5 and a molecular weight of 656.09 g/mol. Its IUPAC name is nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate.

Molecular Properties

Compound Namenonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
PubChem CID138492393
Molecular FormulaC40H81NO5
Molecular Weight656.09 g/mol
Exact Mass655.61
IUPAC Namenonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
SMILESCCCCCCCCCOC(=O)CCCN(CCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C40H81NO5/c1-4-7-10-13-16-22-27-37-45-39(43)32-28-34-41(35-36-42)33-26-21-17-20-25-31-40(44)46-38(29-23-18-14-11-8-5-2)30-24-19-15-12-9-6-3/h38,40,42,44H,4-37H2,1-3H3
InChIKeyNLUKDDGVXFCWQH-UHFFFAOYSA-N
XLogP10.90
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.09
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 167362028
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
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

Frequently Asked Questions

What is the IUPAC name of nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate?
The IUPAC name of nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate (CID 138492393) is nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate.
What is the SMILES notation for nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate?
The canonical SMILES for nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate is CCCCCCCCCOC(=O)CCCN(CCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate?
The InChIKey is NLUKDDGVXFCWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO5/c1-4-7-10-13-16-22-27-37-45-39(43)32-28-34-41(35-36-42)33-26-21-17-20-25-31-40(44)46-38(29-23-18-14-11-8-5-2)30-24-19-15-12-9-6-3/h38,40,42,44H,4-37H2,1-3H3.
What are the key properties of nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate?
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate has a molecular weight of 656.09 g/mol, XLogP of 10.90, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate is sourced from PubChem (CID 138492393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).