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

C23H46O5 — CID 121469346

IUPAC2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCOCCOCCOC(C)C
InChIInChI=1S/C23H46O5/c1-5-7-9-10-13-22(12-8-6-2)20-28-23(24)14-11-15-25-16-17-26-18-19-27-21(3)4/h21-22H,5-20H2,1-4H3
InChIKeyUFOJGGGKLGTYGL-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.54
Rot. Bonds21

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

2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate (PubChem CID 121469346) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Name2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
PubChem CID121469346
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCOCCOCCOC(C)C
InChIInChI=1S/C23H46O5/c1-5-7-9-10-13-22(12-8-6-2)20-28-23(24)14-11-15-25-16-17-26-18-19-27-21(3)4/h21-22H,5-20H2,1-4H3
InChIKeyUFOJGGGKLGTYGL-UHFFFAOYSA-N
XLogP5.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.54
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

2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469457
2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121470147
octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469565
dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469697
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The IUPAC name of 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate (CID 121469346) is 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate.
What is the SMILES notation for 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The canonical SMILES for 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate is CCCCCCC(CCCC)COC(=O)CCCOCCOCCOC(C)C.
What is the InChIKey of 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The InChIKey is UFOJGGGKLGTYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-5-7-9-10-13-22(12-8-6-2)20-28-23(24)14-11-15-25-16-17-26-18-19-27-21(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate has a molecular weight of 402.62 g/mol, XLogP of 5.54, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).