18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid

C34H63NO11 — CID 170354876

IUPAC18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)N(CCOCCOCCC(=O)CO)CCOCCOCCC(=O)CO
InChIInChI=1S/C34H63NO11/c36-29-31(38)17-21-43-25-27-45-23-19-35(20-24-46-28-26-44-22-18-32(39)30-37)33(40)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-34(41)42/h36-37H,1-30H2,(H,41,42)
InChIKeyZHRCCETWFFXYCG-UHFFFAOYSA-N
MW661.87 g/mol
LogP4.11
Rot. Bonds37

About 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid

18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid (PubChem CID 170354876) has the molecular formula C34H63NO11 and a molecular weight of 661.87 g/mol. Its IUPAC name is 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid
PubChem CID170354876
Molecular FormulaC34H63NO11
Molecular Weight661.87 g/mol
Exact Mass661.44
IUPAC Name18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)N(CCOCCOCCC(=O)CO)CCOCCOCCC(=O)CO
InChIInChI=1S/C34H63NO11/c36-29-31(38)17-21-43-25-27-45-23-19-35(20-24-46-28-26-44-22-18-32(39)30-37)33(40)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-34(41)42/h36-37H,1-30H2,(H,41,42)
InChIKeyZHRCCETWFFXYCG-UHFFFAOYSA-N
XLogP4.11
TPSA169.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.87
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
CID 122631866
5-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-5-oxopentanoic acid
CID 4648464
4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid
CID 170390222
18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid
CID 158066143
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
CID 58249220
12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
CID 122631854
4-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-4-oxobutanoic acid
CID 3642366
8-ethoxy-6-oxooctanoic acid
CID 154310113
N,N-bis(2-ethoxyethyl)dodecanamide
CID 87526086
24-(4-methoxybutoxy)-20-oxotetracosanoic acid
CID 58527676
12-(diethylamino)-12-oxododecanoic acid
CID 19794003
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652

Frequently Asked Questions

What is the IUPAC name of 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid (CID 170354876) is 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N(CCOCCOCCC(=O)CO)CCOCCOCCC(=O)CO.
What is the InChIKey of 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid?
The InChIKey is ZHRCCETWFFXYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63NO11/c36-29-31(38)17-21-43-25-27-45-23-19-35(20-24-46-28-26-44-22-18-32(39)30-37)33(40)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-34(41)42/h36-37H,1-30H2,(H,41,42).
What are the key properties of 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid?
18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid has a molecular weight of 661.87 g/mol, XLogP of 4.11, 37 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 170354876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).