4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one

C12H18O3 — CID 11622586

IUPAC4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one
SMILESCC(C)=CC(=O)COCC(=O)C=C(C)C
InChIInChI=1S/C12H18O3/c1-9(2)5-11(13)7-15-8-12(14)6-10(3)4/h5-6H,7-8H2,1-4H3
InChIKeyGNQAZSPCGQLFAJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.07
Rot. Bonds6

About 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one

4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one (PubChem CID 11622586) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one
PubChem CID11622586
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one
SMILESCC(C)=CC(=O)COCC(=O)C=C(C)C
InChIInChI=1S/C12H18O3/c1-9(2)5-11(13)7-15-8-12(14)6-10(3)4/h5-6H,7-8H2,1-4H3
InChIKeyGNQAZSPCGQLFAJ-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.07
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-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one?
The IUPAC name of 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one (CID 11622586) is 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one.
What is the SMILES notation for 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one?
The canonical SMILES for 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one is CC(C)=CC(=O)COCC(=O)C=C(C)C.
What is the InChIKey of 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one?
The InChIKey is GNQAZSPCGQLFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)5-11(13)7-15-8-12(14)6-10(3)4/h5-6H,7-8H2,1-4H3.
What are the key properties of 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one?
4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one is sourced from PubChem (CID 11622586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).