(3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate

C40H71NO5 — CID 145405619

IUPAC(3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate
SMILESCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCC(=O)Oc1ccc(CCCCC)c(CCCCC)c1
InChIInChI=1S/C40H71NO5/c1-4-7-17-24-36-28-29-38(35-37(36)25-18-8-5-2)46-40(44)27-20-13-10-11-15-21-30-41(32-33-42)31-22-16-12-14-19-26-39(43)45-34-23-9-6-3/h28-29,35,42H,4-27,30-34H2,1-3H3
InChIKeyYRUQFKICTHBOEZ-UHFFFAOYSA-N
MW646.01 g/mol
LogP10.16
Rot. Bonds32

About (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate

(3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate (PubChem CID 145405619) has the molecular formula C40H71NO5 and a molecular weight of 646.01 g/mol. Its IUPAC name is (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate.

Molecular Properties

Compound Name(3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate
PubChem CID145405619
Molecular FormulaC40H71NO5
Molecular Weight646.01 g/mol
Exact Mass645.53
IUPAC Name(3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate
SMILESCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCC(=O)Oc1ccc(CCCCC)c(CCCCC)c1
InChIInChI=1S/C40H71NO5/c1-4-7-17-24-36-28-29-38(35-37(36)25-18-8-5-2)46-40(44)27-20-13-10-11-15-21-30-41(32-33-42)31-22-16-12-14-19-26-39(43)45-34-23-9-6-3/h28-29,35,42H,4-27,30-34H2,1-3H3
InChIKeyYRUQFKICTHBOEZ-UHFFFAOYSA-N
XLogP10.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.01
LogP ≤ 510.16
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 (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate with MolForge

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Related Compounds

nonyl 8-[[8-(3-hexyl-4-pentylphenoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 139538582
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 (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate?
The IUPAC name of (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate (CID 145405619) is (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate.
What is the SMILES notation for (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate?
The canonical SMILES for (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate is CCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCC(=O)Oc1ccc(CCCCC)c(CCCCC)c1.
What is the InChIKey of (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate?
The InChIKey is YRUQFKICTHBOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71NO5/c1-4-7-17-24-36-28-29-38(35-37(36)25-18-8-5-2)46-40(44)27-20-13-10-11-15-21-30-41(32-33-42)31-22-16-12-14-19-26-39(43)45-34-23-9-6-3/h28-29,35,42H,4-27,30-34H2,1-3H3.
What are the key properties of (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate?
(3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate has a molecular weight of 646.01 g/mol, XLogP of 10.16, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dipentylphenyl) 9-[2-hydroxyethyl-(8-oxo-8-pentoxyoctyl)amino]nonanoate is sourced from PubChem (CID 145405619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).