dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate

C23H46O5 — CID 121469697

IUPACdodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCOC(=O)CCCOCCOCCOC(C)C
InChIInChI=1S/C23H46O5/c1-4-5-6-7-8-9-10-11-12-13-17-28-23(24)15-14-16-25-18-19-26-20-21-27-22(2)3/h22H,4-21H2,1-3H3
InChIKeyNMAJQJSVJBNZRC-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.69
Rot. Bonds22

About dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate

dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate (PubChem CID 121469697) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Namedodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
PubChem CID121469697
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Namedodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCOC(=O)CCCOCCOCCOC(C)C
InChIInChI=1S/C23H46O5/c1-4-5-6-7-8-9-10-11-12-13-17-28-23(24)15-14-16-25-18-19-26-20-21-27-22(2)3/h22H,4-21H2,1-3H3
InChIKeyNMAJQJSVJBNZRC-UHFFFAOYSA-N
XLogP5.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.69
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

heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121470147
octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469565
propyl 4-(2-propan-2-yloxyethoxy)butanoate
CID 121469615
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
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
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The IUPAC name of dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate (CID 121469697) is dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate.
What is the SMILES notation for dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The canonical SMILES for dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate is CCCCCCCCCCCCOC(=O)CCCOCCOCCOC(C)C.
What is the InChIKey of dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The InChIKey is NMAJQJSVJBNZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-4-5-6-7-8-9-10-11-12-13-17-28-23(24)15-14-16-25-18-19-26-20-21-27-22(2)3/h22H,4-21H2,1-3H3.
What are the key properties of dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate has a molecular weight of 402.62 g/mol, XLogP of 5.69, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).