1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane

C28H58O4 — CID 129302674

IUPAC1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
SMILESCCCCCCCCCCCCOCCCCOCCOCCOCC(CC)CCCC
InChIInChI=1S/C28H58O4/c1-4-7-9-10-11-12-13-14-15-16-20-29-21-17-18-22-30-23-24-31-25-26-32-27-28(6-3)19-8-5-2/h28H,4-27H2,1-3H3
InChIKeyFQJAJHJUTDFLBI-UHFFFAOYSA-N
MW458.77 g/mol
LogP7.97
Rot. Bonds28

About 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane

1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane (PubChem CID 129302674) has the molecular formula C28H58O4 and a molecular weight of 458.77 g/mol. Its IUPAC name is 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane.

Molecular Properties

Compound Name1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
PubChem CID129302674
Molecular FormulaC28H58O4
Molecular Weight458.77 g/mol
Exact Mass458.43
IUPAC Name1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
SMILESCCCCCCCCCCCCOCCCCOCCOCCOCC(CC)CCCC
InChIInChI=1S/C28H58O4/c1-4-7-9-10-11-12-13-14-15-16-20-29-21-17-18-22-30-23-24-31-25-26-32-27-28(6-3)19-8-5-2/h28H,4-27H2,1-3H3
InChIKeyFQJAJHJUTDFLBI-UHFFFAOYSA-N
XLogP7.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decane;ethane;1-(2-ethyloctoxy)tetradecane
CID 155743358
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8-(2-ethylhexoxy)octan-1-amine
CID 87537137
9-(tetradecoxymethyl)nonadecane
CID 142746550
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
3-[2-(2-chloroethoxy)ethoxymethyl]heptane
CID 63664806
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353
1-[2-(2-ethylhexoxy)ethoxy]decan-2-ol
CID 165350340
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane?
The IUPAC name of 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane (CID 129302674) is 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane.
What is the SMILES notation for 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane?
The canonical SMILES for 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane is CCCCCCCCCCCCOCCCCOCCOCCOCC(CC)CCCC.
What is the InChIKey of 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane?
The InChIKey is FQJAJHJUTDFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O4/c1-4-7-9-10-11-12-13-14-15-16-20-29-21-17-18-22-30-23-24-31-25-26-32-27-28(6-3)19-8-5-2/h28H,4-27H2,1-3H3.
What are the key properties of 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane?
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane has a molecular weight of 458.77 g/mol, XLogP of 7.97, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane is sourced from PubChem (CID 129302674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).