5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one

C28H56O4 — CID 88894281

IUPAC5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one
SMILESCCCC(CC)(C(=O)CCCOC(CC)CC)C(C)(CC)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C28H56O4/c1-12-19-28(16-5,24(29)18-17-21-31-23(13-2)14-3)27(10,15-4)26(8,9)32-22-20-25(6,7)30-11/h23H,12-22H2,1-11H3
InChIKeyAOFGTVVULNABNC-UHFFFAOYSA-N
MW456.75 g/mol
LogP7.76
Rot. Bonds19

About 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one

5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one (PubChem CID 88894281) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one.

Molecular Properties

Compound Name5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one
PubChem CID88894281
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one
SMILESCCCC(CC)(C(=O)CCCOC(CC)CC)C(C)(CC)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C28H56O4/c1-12-19-28(16-5,24(29)18-17-21-31-23(13-2)14-3)27(10,15-4)26(8,9)32-22-20-25(6,7)30-11/h23H,12-22H2,1-11H3
InChIKeyAOFGTVVULNABNC-UHFFFAOYSA-N
XLogP7.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 57.76
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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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one?
The IUPAC name of 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one (CID 88894281) is 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one.
What is the SMILES notation for 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one?
The canonical SMILES for 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one is CCCC(CC)(C(=O)CCCOC(CC)CC)C(C)(CC)C(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one?
The InChIKey is AOFGTVVULNABNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-12-19-28(16-5,24(29)18-17-21-31-23(13-2)14-3)27(10,15-4)26(8,9)32-22-20-25(6,7)30-11/h23H,12-22H2,1-11H3.
What are the key properties of 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one?
5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one has a molecular weight of 456.75 g/mol, XLogP of 7.76, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-7-(3-methoxy-3-methylbutoxy)-6,7-dimethyl-1-pentan-3-yloxy-5-propyloctan-4-one is sourced from PubChem (CID 88894281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).