4-methyl-1-(2-oxobutoxy)pent-3-en-2-one

C10H16O3 — CID 88902549

IUPAC4-methyl-1-(2-oxobutoxy)pent-3-en-2-one
SMILESCCC(=O)COCC(=O)C=C(C)C
InChIInChI=1S/C10H16O3/c1-4-9(11)6-13-7-10(12)5-8(2)3/h5H,4,6-7H2,1-3H3
InChIKeyLCSLIKZHMSMPIR-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.52
Rot. Bonds6

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

4-methyl-1-(2-oxobutoxy)pent-3-en-2-one (PubChem CID 88902549) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-methyl-1-(2-oxobutoxy)pent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(2-oxobutoxy)pent-3-en-2-one
PubChem CID88902549
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-methyl-1-(2-oxobutoxy)pent-3-en-2-one
SMILESCCC(=O)COCC(=O)C=C(C)C
InChIInChI=1S/C10H16O3/c1-4-9(11)6-13-7-10(12)5-8(2)3/h5H,4,6-7H2,1-3H3
InChIKeyLCSLIKZHMSMPIR-UHFFFAOYSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.52
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-(2-oxobutoxy)pent-3-en-2-one?
The IUPAC name of 4-methyl-1-(2-oxobutoxy)pent-3-en-2-one (CID 88902549) is 4-methyl-1-(2-oxobutoxy)pent-3-en-2-one.
What is the SMILES notation for 4-methyl-1-(2-oxobutoxy)pent-3-en-2-one?
The canonical SMILES for 4-methyl-1-(2-oxobutoxy)pent-3-en-2-one is CCC(=O)COCC(=O)C=C(C)C.
What is the InChIKey of 4-methyl-1-(2-oxobutoxy)pent-3-en-2-one?
The InChIKey is LCSLIKZHMSMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(11)6-13-7-10(12)5-8(2)3/h5H,4,6-7H2,1-3H3.
What are the key properties of 4-methyl-1-(2-oxobutoxy)pent-3-en-2-one?
4-methyl-1-(2-oxobutoxy)pent-3-en-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-oxobutoxy)pent-3-en-2-one is sourced from PubChem (CID 88902549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).