3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one

C15H28O2 — CID 88560420

IUPAC3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one
SMILESC=C(C)C(=O)COC(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-11(2)12(16)10-17-13(15(6,7)8)9-14(3,4)5/h13H,1,9-10H2,2-8H3
InChIKeyGIZGXZPMLQCHNI-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.00
Rot. Bonds5

About 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one

3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one (PubChem CID 88560420) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one
PubChem CID88560420
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one
SMILESC=C(C)C(=O)COC(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-11(2)12(16)10-17-13(15(6,7)8)9-14(3,4)5/h13H,1,9-10H2,2-8H3
InChIKeyGIZGXZPMLQCHNI-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one (CID 88560420) is 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one is C=C(C)C(=O)COC(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one?
The InChIKey is GIZGXZPMLQCHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-11(2)12(16)10-17-13(15(6,7)8)9-14(3,4)5/h13H,1,9-10H2,2-8H3.
What are the key properties of 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one?
3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one has a molecular weight of 240.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one is sourced from PubChem (CID 88560420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).