2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one

C25H46O4 — CID 89227404

IUPAC2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one
SMILESC=CCC(COC(C)(C)C(C)(C)C(=O)CCCCOC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C25H46O4/c1-12-15-19(21(27)22(2,3)4)18-29-25(10,11)24(8,9)20(26)16-13-14-17-28-23(5,6)7/h12,19H,1,13-18H2,2-11H3
InChIKeyXERIIQGCOFXCFM-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.17
Rot. Bonds13

About 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one

2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one (PubChem CID 89227404) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one
PubChem CID89227404
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one
SMILESC=CCC(COC(C)(C)C(C)(C)C(=O)CCCCOC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C25H46O4/c1-12-15-19(21(27)22(2,3)4)18-29-25(10,11)24(8,9)20(26)16-13-14-17-28-23(5,6)7/h12,19H,1,13-18H2,2-11H3
InChIKeyXERIIQGCOFXCFM-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one?
The IUPAC name of 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one (CID 89227404) is 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one.
What is the SMILES notation for 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one?
The canonical SMILES for 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one is C=CCC(COC(C)(C)C(C)(C)C(=O)CCCCOC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one?
The InChIKey is XERIIQGCOFXCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-12-15-19(21(27)22(2,3)4)18-29-25(10,11)24(8,9)20(26)16-13-14-17-28-23(5,6)7/h12,19H,1,13-18H2,2-11H3.
What are the key properties of 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one?
2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one has a molecular weight of 410.64 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one is sourced from PubChem (CID 89227404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).