octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate

C37H74O5 — CID 121470527

IUPACoctadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCCCCCCCCCC
InChIInChI=1S/C37H74O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32-42-37(38)29-28-31-40-34-36-41-35-33-39-30-26-24-22-20-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyUZQXGOJXXWRGNB-UHFFFAOYSA-N
MW598.99 g/mol
LogP11.15
Rot. Bonds37

About octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate

octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate (PubChem CID 121470527) has the molecular formula C37H74O5 and a molecular weight of 598.99 g/mol. Its IUPAC name is octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Nameoctadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
PubChem CID121470527
Molecular FormulaC37H74O5
Molecular Weight598.99 g/mol
Exact Mass598.55
IUPAC Nameoctadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCCCCCCCCCC
InChIInChI=1S/C37H74O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32-42-37(38)29-28-31-40-34-36-41-35-33-39-30-26-24-22-20-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyUZQXGOJXXWRGNB-UHFFFAOYSA-N
XLogP11.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384
decyl 4-(2-decoxyethoxy)butanoate
CID 121470374
hexadecyl 4-(2-dodecoxyethoxy)butanoate
CID 121469473
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469588
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate?
The IUPAC name of octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate (CID 121470527) is octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate?
The canonical SMILES for octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCCCCCCCCCC.
What is the InChIKey of octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate?
The InChIKey is UZQXGOJXXWRGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32-42-37(38)29-28-31-40-34-36-41-35-33-39-30-26-24-22-20-12-10-8-6-4-2/h3-36H2,1-2H3.
What are the key properties of octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate?
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate has a molecular weight of 598.99 g/mol, XLogP of 11.15, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121470527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).