4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one

C13H24O2 — CID 130254606

IUPAC4-(3,3-dimethylpentoxy)-4-methylpent-1-en-3-one
SMILESCCC(C)(C)CCOC(C)(C)C(=O)C=C
InChIInChI=1S/C13H24O2/c1-7-11(14)13(5,6)15-10-9-12(3,4)8-2/h7H,1,8-10H2,2-6H3
InChIKeyFOXIMYANHNWILK-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.60
Rot. Bonds7

About 4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one

4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one (PubChem CID 130254606) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-(3,3-dimethylpentoxy)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one
PubChem CID130254606
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-(3,3-dimethylpentoxy)-4-methylpent-1-en-3-one
SMILESCCC(C)(C)CCOC(C)(C)C(=O)C=C
InChIInChI=1S/C13H24O2/c1-7-11(14)13(5,6)15-10-9-12(3,4)8-2/h7H,1,8-10H2,2-6H3
InChIKeyFOXIMYANHNWILK-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity227

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.60
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 4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one?
The IUPAC name of 4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one (CID 130254606) is 4-(3,3-dimethylpentoxy)-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one?
The canonical SMILES for 4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one is CCC(C)(C)CCOC(C)(C)C(=O)C=C.
What is the InChIKey of 4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one?
The InChIKey is FOXIMYANHNWILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-11(14)13(5,6)15-10-9-12(3,4)8-2/h7H,1,8-10H2,2-6H3.
What are the key properties of 4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one?
4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one is sourced from PubChem (CID 130254606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).