5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one

C15H26O3 — CID 175622428

IUPAC5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(C)(C)OC(C)C(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-10(2)12(16)9-15(7,8)18-11(3)13(17)14(4,5)6/h11H,1,9H2,2-8H3
InChIKeyGPLZGQXFHKTSQW-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.32
Rot. Bonds6

About 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one

5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one (PubChem CID 175622428) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one
PubChem CID175622428
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(C)(C)OC(C)C(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-10(2)12(16)9-15(7,8)18-11(3)13(17)14(4,5)6/h11H,1,9H2,2-8H3
InChIKeyGPLZGQXFHKTSQW-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one?
The IUPAC name of 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one (CID 175622428) is 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one?
The canonical SMILES for 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one is C=C(C)C(=O)CC(C)(C)OC(C)C(=O)C(C)(C)C.
What is the InChIKey of 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one?
The InChIKey is GPLZGQXFHKTSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)12(16)9-15(7,8)18-11(3)13(17)14(4,5)6/h11H,1,9H2,2-8H3.
What are the key properties of 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one?
5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one has a molecular weight of 254.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 175622428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).