2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate

C32H64O5 — CID 121469904

IUPAC2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCOCCOCCOCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C32H64O5/c1-4-7-10-12-13-14-15-16-17-19-24-34-26-28-36-29-27-35-25-20-23-32(33)37-30-31(21-9-6-3)22-18-11-8-5-2/h31H,4-30H2,1-3H3
InChIKeyVICGWPSJKZRAHR-UHFFFAOYSA-N
MW528.86 g/mol
LogP9.06
Rot. Bonds31

About 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate

2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate (PubChem CID 121469904) has the molecular formula C32H64O5 and a molecular weight of 528.86 g/mol. Its IUPAC name is 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Name2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
PubChem CID121469904
Molecular FormulaC32H64O5
Molecular Weight528.86 g/mol
Exact Mass528.48
IUPAC Name2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCOCCOCCOCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C32H64O5/c1-4-7-10-12-13-14-15-16-17-19-24-34-26-28-36-29-27-35-25-20-23-32(33)37-30-31(21-9-6-3)22-18-11-8-5-2/h31H,4-30H2,1-3H3
InChIKeyVICGWPSJKZRAHR-UHFFFAOYSA-N
XLogP9.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 59.06
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-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469457
2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469346
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
2-tetradecyloctadecyl hexadecanoate
CID 3023956
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-hexyldecyl hexadecanoate
CID 3017919
2-octyldodecyl docosanoate
CID 22623513
bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
CID 161055065

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate?
The IUPAC name of 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate (CID 121469904) is 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate?
The canonical SMILES for 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate is CCCCCCCCCCCCOCCOCCOCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate?
The InChIKey is VICGWPSJKZRAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O5/c1-4-7-10-12-13-14-15-16-17-19-24-34-26-28-36-29-27-35-25-20-23-32(33)37-30-31(21-9-6-3)22-18-11-8-5-2/h31H,4-30H2,1-3H3.
What are the key properties of 2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate?
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate has a molecular weight of 528.86 g/mol, XLogP of 9.06, 31 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-dodecoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).