2-methyl-5-(4-oxopentoxy)pent-1-en-3-one

C11H18O3 — CID 90191314

IUPAC2-methyl-5-(4-oxopentoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCCC(C)=O
InChIInChI=1S/C11H18O3/c1-9(2)11(13)6-8-14-7-4-5-10(3)12/h1,4-8H2,2-3H3
InChIKeyXIBVZAXYDVVBFK-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.91
Rot. Bonds8

About 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one

2-methyl-5-(4-oxopentoxy)pent-1-en-3-one (PubChem CID 90191314) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(4-oxopentoxy)pent-1-en-3-one
PubChem CID90191314
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-methyl-5-(4-oxopentoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCCC(C)=O
InChIInChI=1S/C11H18O3/c1-9(2)11(13)6-8-14-7-4-5-10(3)12/h1,4-8H2,2-3H3
InChIKeyXIBVZAXYDVVBFK-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one (CID 90191314) is 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one is C=C(C)C(=O)CCOCCCC(C)=O.
What is the InChIKey of 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one?
The InChIKey is XIBVZAXYDVVBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2)11(13)6-8-14-7-4-5-10(3)12/h1,4-8H2,2-3H3.
What are the key properties of 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one?
2-methyl-5-(4-oxopentoxy)pent-1-en-3-one has a molecular weight of 198.26 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-oxopentoxy)pent-1-en-3-one is sourced from PubChem (CID 90191314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).