4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one

C15H28O3 — CID 155455610

IUPAC4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one
SMILESC=CC(=O)C(CC)OCCC(C)(C)OC(C)(C)C
InChIInChI=1S/C15H28O3/c1-8-12(16)13(9-2)17-11-10-15(6,7)18-14(3,4)5/h8,13H,1,9-11H2,2-7H3
InChIKeyOGDXDFARQVTNCU-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.52
Rot. Bonds8

About 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one

4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one (PubChem CID 155455610) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one.

Molecular Properties

Compound Name4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one
PubChem CID155455610
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one
SMILESC=CC(=O)C(CC)OCCC(C)(C)OC(C)(C)C
InChIInChI=1S/C15H28O3/c1-8-12(16)13(9-2)17-11-10-15(6,7)18-14(3,4)5/h8,13H,1,9-11H2,2-7H3
InChIKeyOGDXDFARQVTNCU-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one?
The IUPAC name of 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one (CID 155455610) is 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one.
What is the SMILES notation for 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one?
The canonical SMILES for 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one is C=CC(=O)C(CC)OCCC(C)(C)OC(C)(C)C.
What is the InChIKey of 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one?
The InChIKey is OGDXDFARQVTNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-8-12(16)13(9-2)17-11-10-15(6,7)18-14(3,4)5/h8,13H,1,9-11H2,2-7H3.
What are the key properties of 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one?
4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one has a molecular weight of 256.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one is sourced from PubChem (CID 155455610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).