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

C12H22O3 — CID 174345372

IUPAC4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCC(C)(C)OC
InChIInChI=1S/C12H22O3/c1-9(2)10(13)12(5,6)15-8-11(3,4)14-7/h1,8H2,2-7H3
InChIKeyJBZZJNFUHXVVSL-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.35
Rot. Bonds6

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

4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one (PubChem CID 174345372) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one
PubChem CID174345372
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCC(C)(C)OC
InChIInChI=1S/C12H22O3/c1-9(2)10(13)12(5,6)15-8-11(3,4)14-7/h1,8H2,2-7H3
InChIKeyJBZZJNFUHXVVSL-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.35
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-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one?
The IUPAC name of 4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one (CID 174345372) is 4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one?
The canonical SMILES for 4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one is C=C(C)C(=O)C(C)(C)OCC(C)(C)OC.
What is the InChIKey of 4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one?
The InChIKey is JBZZJNFUHXVVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)10(13)12(5,6)15-8-11(3,4)14-7/h1,8H2,2-7H3.
What are the key properties of 4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one?
4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one has a molecular weight of 214.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-methylpropoxy)-2,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 174345372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).