4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one

C15H24O4 — CID 89076799

IUPAC4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCCOC(C)(C)C(=O)C=C
InChIInChI=1S/C15H24O4/c1-7-12(16)14(3,4)18-10-9-11-19-15(5,6)13(17)8-2/h7-8H,1-2,9-11H2,3-6H3
InChIKeyIMWZFEVASBUKMK-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.48
Rot. Bonds10

About 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one

4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one (PubChem CID 89076799) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one
PubChem CID89076799
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCCOC(C)(C)C(=O)C=C
InChIInChI=1S/C15H24O4/c1-7-12(16)14(3,4)18-10-9-11-19-15(5,6)13(17)8-2/h7-8H,1-2,9-11H2,3-6H3
InChIKeyIMWZFEVASBUKMK-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one?
The IUPAC name of 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one (CID 89076799) is 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one.
What is the SMILES notation for 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one?
The canonical SMILES for 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one is C=CC(=O)C(C)(C)OCCCOC(C)(C)C(=O)C=C.
What is the InChIKey of 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one?
The InChIKey is IMWZFEVASBUKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-7-12(16)14(3,4)18-10-9-11-19-15(5,6)13(17)8-2/h7-8H,1-2,9-11H2,3-6H3.
What are the key properties of 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one?
4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one has a molecular weight of 268.35 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one is sourced from PubChem (CID 89076799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).