7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate

C25H44O4 — CID 123492932

IUPAC7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=C(C=CC(=CCC)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC(OC)C(C)C
InChIInChI=1S/C25H44O4/c1-13-14-20(16-15-19(4)28-21(27-12)18(2)3)29-22(26)25(11,24(8,9)10)17-23(5,6)7/h14-16,18,21H,4,13,17H2,1-3,5-12H3
InChIKeyJXUMOKYVBDFSKO-UHFFFAOYSA-N
MW408.62 g/mol
LogP7.03
Rot. Bonds10

About 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate

7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123492932) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123492932
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=C(C=CC(=CCC)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC(OC)C(C)C
InChIInChI=1S/C25H44O4/c1-13-14-20(16-15-19(4)28-21(27-12)18(2)3)29-22(26)25(11,24(8,9)10)17-23(5,6)7/h14-16,18,21H,4,13,17H2,1-3,5-12H3
InChIKeyJXUMOKYVBDFSKO-UHFFFAOYSA-N
XLogP7.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123492932) is 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate is C=C(C=CC(=CCC)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC(OC)C(C)C.
What is the InChIKey of 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is JXUMOKYVBDFSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-13-14-20(16-15-19(4)28-21(27-12)18(2)3)29-22(26)25(11,24(8,9)10)17-23(5,6)7/h14-16,18,21H,4,13,17H2,1-3,5-12H3.
What are the key properties of 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 408.62 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methoxy-2-methylpropoxy)octa-3,5,7-trien-4-yl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123492932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).