8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione

C28H50O5 — CID 118214449

IUPAC8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione
SMILESC=CCC(CC(C)=O)C(=O)CCCOCCCCCC(=O)C(C)(C)OCC(CC)CCCC
InChIInChI=1S/C28H50O5/c1-7-10-16-24(9-3)22-33-28(5,6)27(31)18-12-11-13-19-32-20-14-17-26(30)25(15-8-2)21-23(4)29/h8,24-25H,2,7,9-22H2,1,3-6H3
InChIKeyCGWBIHNGXFPDJL-UHFFFAOYSA-N
MW466.70 g/mol
LogP6.66
Rot. Bonds23

About 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione

8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione (PubChem CID 118214449) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione.

Molecular Properties

Compound Name8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione
PubChem CID118214449
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione
SMILESC=CCC(CC(C)=O)C(=O)CCCOCCCCCC(=O)C(C)(C)OCC(CC)CCCC
InChIInChI=1S/C28H50O5/c1-7-10-16-24(9-3)22-33-28(5,6)27(31)18-12-11-13-19-32-20-14-17-26(30)25(15-8-2)21-23(4)29/h8,24-25H,2,7,9-22H2,1,3-6H3
InChIKeyCGWBIHNGXFPDJL-UHFFFAOYSA-N
XLogP6.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione?
The IUPAC name of 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione (CID 118214449) is 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione.
What is the SMILES notation for 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione?
The canonical SMILES for 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione is C=CCC(CC(C)=O)C(=O)CCCOCCCCCC(=O)C(C)(C)OCC(CC)CCCC.
What is the InChIKey of 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione?
The InChIKey is CGWBIHNGXFPDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5/c1-7-10-16-24(9-3)22-33-28(5,6)27(31)18-12-11-13-19-32-20-14-17-26(30)25(15-8-2)21-23(4)29/h8,24-25H,2,7,9-22H2,1,3-6H3.
What are the key properties of 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione?
8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione has a molecular weight of 466.70 g/mol, XLogP of 6.66, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(2-ethylhexoxy)-7-methyl-6-oxooctoxy]-4-prop-2-enyloctane-2,5-dione is sourced from PubChem (CID 118214449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).