3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one

C32H64O5 — CID 166733472

IUPAC3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one
SMILESCCCCCCC(CCCC)CCCOCCOCCOCCOCC(=O)C(CCCC)CCCCC
InChIInChI=1S/C32H64O5/c1-5-9-13-15-18-30(17-11-7-3)19-16-22-34-23-24-35-25-26-36-27-28-37-29-32(33)31(20-12-8-4)21-14-10-6-2/h30-31H,5-29H2,1-4H3
InChIKeyYUUSVSPHPNRMOC-UHFFFAOYSA-N
MW528.86 g/mol
LogP8.57
Rot. Bonds31

About 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one

3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one (PubChem CID 166733472) has the molecular formula C32H64O5 and a molecular weight of 528.86 g/mol. Its IUPAC name is 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one.

Molecular Properties

Compound Name3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one
PubChem CID166733472
Molecular FormulaC32H64O5
Molecular Weight528.86 g/mol
Exact Mass528.48
IUPAC Name3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one
SMILESCCCCCCC(CCCC)CCCOCCOCCOCCOCC(=O)C(CCCC)CCCCC
InChIInChI=1S/C32H64O5/c1-5-9-13-15-18-30(17-11-7-3)19-16-22-34-23-24-35-25-26-36-27-28-37-29-32(33)31(20-12-8-4)21-14-10-6-2/h30-31H,5-29H2,1-4H3
InChIKeyYUUSVSPHPNRMOC-UHFFFAOYSA-N
XLogP8.57
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 ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one with MolForge

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Related Compounds

2-(4-butyldecoxy)ethanol
CID 166649163
[6-butoxy-2-(2-hexyldecanoyloxymethyl)hexyl] 2-hexyldecanoate
CID 171770923
1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one
CID 170040713
2-[2-[2-[2-[2-(4-ethyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 176653005
3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
CID 155411298
15-propyl-1-(15-propylhentriacontoxy)hentriacontane
CID 57489427
3-methyl-1-octoxybutan-2-one
CID 79395120
octyl 2-butyldocosanoate
CID 174740469
butyl 2-butyldocosanoate
CID 175080024
6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate
CID 163299517
2-[2-(10-ethyltetradecan-7-yloxy)ethoxy]ethyl 2-ethylhexanoate
CID 157022939
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one?
The IUPAC name of 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one (CID 166733472) is 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one.
What is the SMILES notation for 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one?
The canonical SMILES for 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one is CCCCCCC(CCCC)CCCOCCOCCOCCOCC(=O)C(CCCC)CCCCC.
What is the InChIKey of 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one?
The InChIKey is YUUSVSPHPNRMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O5/c1-5-9-13-15-18-30(17-11-7-3)19-16-22-34-23-24-35-25-26-36-27-28-37-29-32(33)31(20-12-8-4)21-14-10-6-2/h30-31H,5-29H2,1-4H3.
What are the key properties of 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one?
3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one has a molecular weight of 528.86 g/mol, XLogP of 8.57, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one is sourced from PubChem (CID 166733472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).