hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate

C24H48O5 — CID 121469809

IUPAChexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCOCCOCCOCCCC(=O)OCCCCCC
InChIInChI=1S/C24H48O5/c1-3-5-7-9-10-11-12-13-17-26-20-22-28-23-21-27-18-15-16-24(25)29-19-14-8-6-4-2/h3-23H2,1-2H3
InChIKeyYKFMJJTYAAGIGX-UHFFFAOYSA-N
MW416.64 g/mol
LogP6.08
Rot. Bonds24

About hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate

hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate (PubChem CID 121469809) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Namehexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
PubChem CID121469809
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Namehexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCOCCOCCOCCCC(=O)OCCCCCC
InChIInChI=1S/C24H48O5/c1-3-5-7-9-10-11-12-13-17-26-20-22-28-23-21-27-18-15-16-24(25)29-19-14-8-6-4-2/h3-23H2,1-2H3
InChIKeyYKFMJJTYAAGIGX-UHFFFAOYSA-N
XLogP6.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 56.08
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
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
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 hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate?
The IUPAC name of hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate (CID 121469809) is hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate?
The canonical SMILES for hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate is CCCCCCCCCCOCCOCCOCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate?
The InChIKey is YKFMJJTYAAGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O5/c1-3-5-7-9-10-11-12-13-17-26-20-22-28-23-21-27-18-15-16-24(25)29-19-14-8-6-4-2/h3-23H2,1-2H3.
What are the key properties of hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate?
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate has a molecular weight of 416.64 g/mol, XLogP of 6.08, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).