4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one

C13H24O2 — CID 123450249

IUPAC4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OC(C)CC(C)(C)C
InChIInChI=1S/C13H24O2/c1-8-11(14)13(6,7)15-10(2)9-12(3,4)5/h8,10H,1,9H2,2-7H3
InChIKeyAHGHOTMJRXWBJO-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds5

About 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one

4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one (PubChem CID 123450249) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one
PubChem CID123450249
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OC(C)CC(C)(C)C
InChIInChI=1S/C13H24O2/c1-8-11(14)13(6,7)15-10(2)9-12(3,4)5/h8,10H,1,9H2,2-7H3
InChIKeyAHGHOTMJRXWBJO-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
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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Related Compounds

4-(2,2-Dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
CID 18706094
1-(2,2-Dimethylbutoxy)but-3-en-2-one
CID 58587365
4-Ethyl-4-(3-methylbutoxy)hex-1-en-3-one
CID 88559794
3-Methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one
CID 88560420
4-Butoxy-4-methylpent-1-en-3-one
CID 88869728
4-(3,3-Dimethylpentoxy)-2,4-dimethylpent-1-en-3-one
CID 89095485
4-(4-Ethylhexan-2-yloxy)pent-1-en-3-one
CID 89162365
4-Ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
4-Ethoxy-4-methylpent-1-en-3-one
CID 116710286
4-(3-Ethoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
CID 117795674
4-(4-Ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one
CID 118070192
2,4-Dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one
CID 123981001

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one?
The IUPAC name of 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one (CID 123450249) is 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one?
The canonical SMILES for 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OC(C)CC(C)(C)C.
What is the InChIKey of 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one?
The InChIKey is AHGHOTMJRXWBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-8-11(14)13(6,7)15-10(2)9-12(3,4)5/h8,10H,1,9H2,2-7H3.
What are the key properties of 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one?
4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one is sourced from PubChem (CID 123450249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).