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

C19H38O5 — CID 121469565

IUPACoctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCOC(=O)CCCOCCOCCOC(C)C
InChIInChI=1S/C19H38O5/c1-4-5-6-7-8-9-13-24-19(20)11-10-12-21-14-15-22-16-17-23-18(2)3/h18H,4-17H2,1-3H3
InChIKeyCMZCEUNYBQIDLL-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.13
Rot. Bonds18

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

octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate (PubChem CID 121469565) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Nameoctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
PubChem CID121469565
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Nameoctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCOC(=O)CCCOCCOCCOC(C)C
InChIInChI=1S/C19H38O5/c1-4-5-6-7-8-9-13-24-19(20)11-10-12-21-14-15-22-16-17-23-18(2)3/h18H,4-17H2,1-3H3
InChIKeyCMZCEUNYBQIDLL-UHFFFAOYSA-N
XLogP4.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.13
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
dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469697
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 octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The IUPAC name of octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate (CID 121469565) is octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate.
What is the SMILES notation for octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The canonical SMILES for octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate is CCCCCCCCOC(=O)CCCOCCOCCOC(C)C.
What is the InChIKey of octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The InChIKey is CMZCEUNYBQIDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5/c1-4-5-6-7-8-9-13-24-19(20)11-10-12-21-14-15-22-16-17-23-18(2)3/h18H,4-17H2,1-3H3.
What are the key properties of octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate has a molecular weight of 346.51 g/mol, XLogP of 4.13, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).