nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C44H79NO5 — CID 139538582

IUPACnonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)Oc1ccc(CCCCC)c(CCCCCC)c1
InChIInChI=1S/C44H79NO5/c1-4-7-10-12-13-20-27-38-49-43(47)30-23-16-14-18-25-34-45(36-37-46)35-26-19-15-17-24-31-44(48)50-42-33-32-40(28-21-9-6-3)41(39-42)29-22-11-8-5-2/h32-33,39,46H,4-31,34-38H2,1-3H3
InChIKeyVMSTVYSNZQVQGE-UHFFFAOYSA-N
MW702.12 g/mol
LogP11.72
Rot. Bonds36

About nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 139538582) has the molecular formula C44H79NO5 and a molecular weight of 702.12 g/mol. Its IUPAC name is nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID139538582
Molecular FormulaC44H79NO5
Molecular Weight702.12 g/mol
Exact Mass701.60
IUPAC Namenonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)Oc1ccc(CCCCC)c(CCCCCC)c1
InChIInChI=1S/C44H79NO5/c1-4-7-10-12-13-20-27-38-49-43(47)30-23-16-14-18-25-34-45(36-37-46)35-26-19-15-17-24-31-44(48)50-42-33-32-40(28-21-9-6-3)41(39-42)29-22-11-8-5-2/h32-33,39,46H,4-31,34-38H2,1-3H3
InChIKeyVMSTVYSNZQVQGE-UHFFFAOYSA-N
XLogP11.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.12
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

(3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate
CID 145405619
nonyl 8-[[8-[2-(3,4-dihexylphenyl)ethoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 169030195
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
2-(2-hexylphenyl)ethyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030177
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 139538582) is nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)Oc1ccc(CCCCC)c(CCCCCC)c1.
What is the InChIKey of nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is VMSTVYSNZQVQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO5/c1-4-7-10-12-13-20-27-38-49-43(47)30-23-16-14-18-25-34-45(36-37-46)35-26-19-15-17-24-31-44(48)50-42-33-32-40(28-21-9-6-3)41(39-42)29-22-11-8-5-2/h32-33,39,46H,4-31,34-38H2,1-3H3.
What are the key properties of nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 702.12 g/mol, XLogP of 11.72, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 139538582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).