4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one

C13H24O3 — CID 87693671

IUPAC4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C13H24O3/c1-10(2)11(14)13(5,6)16-9-8-12(3,4)15-7/h1,8-9H2,2-7H3
InChIKeyLCINPKKHRZHINI-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.74
Rot. Bonds7

About 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one

4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one (PubChem CID 87693671) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
PubChem CID87693671
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C13H24O3/c1-10(2)11(14)13(5,6)16-9-8-12(3,4)15-7/h1,8-9H2,2-7H3
InChIKeyLCINPKKHRZHINI-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.74
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-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one?
The IUPAC name of 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one (CID 87693671) is 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one?
The canonical SMILES for 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one is C=C(C)C(=O)C(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one?
The InChIKey is LCINPKKHRZHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)11(14)13(5,6)16-9-8-12(3,4)15-7/h1,8-9H2,2-7H3.
What are the key properties of 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one?
4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one has a molecular weight of 228.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 87693671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).