2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one

C12H22O2 — CID 143128038

IUPAC2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCC(C)C
InChIInChI=1S/C12H22O2/c1-9(2)7-8-14-12(5,6)11(13)10(3)4/h9H,3,7-8H2,1-2,4-6H3
InChIKeyPUDJGNJJYILVNH-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds6

About 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one

2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one (PubChem CID 143128038) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one.

Molecular Properties

Compound Name2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one
PubChem CID143128038
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCC(C)C
InChIInChI=1S/C12H22O2/c1-9(2)7-8-14-12(5,6)11(13)10(3)4/h9H,3,7-8H2,1-2,4-6H3
InChIKeyPUDJGNJJYILVNH-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.97
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

2-(2,4-Dimethylpent-4-en-2-yloxy)acetaldehyde
CID 14982332
2,2,4-Trimethylfuran-3-one
CID 13759291
4-Ethoxy-2-methylpent-1-en-3-one
CID 22267002
2-Methyl-4-(4-methyl-3-oxopent-4-en-2-yl)oxypent-1-en-3-one
CID 57020250
4-Methoxy-2,4-dimethylpent-1-en-3-one
CID 79196930
4-(3-Hydroxy-2,3-dimethylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693664
4-(3-Hydroxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693665
4-(3-Methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693671
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
2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate
CID 88581332
2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylpropanoate
CID 88581716

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one?
The IUPAC name of 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one (CID 143128038) is 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one.
What is the SMILES notation for 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one?
The canonical SMILES for 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one is C=C(C)C(=O)C(C)(C)OCCC(C)C.
What is the InChIKey of 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one?
The InChIKey is PUDJGNJJYILVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)7-8-14-12(5,6)11(13)10(3)4/h9H,3,7-8H2,1-2,4-6H3.
What are the key properties of 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one?
2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one has a molecular weight of 198.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-(3-methylbutoxy)pent-1-en-3-one is sourced from PubChem (CID 143128038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).