2-methyl-5-(3-oxobutoxy)pent-1-en-3-one

C10H16O3 — CID 90191285

IUPAC2-methyl-5-(3-oxobutoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCC(C)=O
InChIInChI=1S/C10H16O3/c1-8(2)10(12)5-7-13-6-4-9(3)11/h1,4-7H2,2-3H3
InChIKeyBUKSPYMITZJDNE-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.52
Rot. Bonds7

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

2-methyl-5-(3-oxobutoxy)pent-1-en-3-one (PubChem CID 90191285) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-methyl-5-(3-oxobutoxy)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(3-oxobutoxy)pent-1-en-3-one
PubChem CID90191285
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-methyl-5-(3-oxobutoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCC(C)=O
InChIInChI=1S/C10H16O3/c1-8(2)10(12)5-7-13-6-4-9(3)11/h1,4-7H2,2-3H3
InChIKeyBUKSPYMITZJDNE-UHFFFAOYSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': '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-(3-oxobutoxy)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(3-oxobutoxy)pent-1-en-3-one (CID 90191285) is 2-methyl-5-(3-oxobutoxy)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(3-oxobutoxy)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(3-oxobutoxy)pent-1-en-3-one is C=C(C)C(=O)CCOCCC(C)=O.
What is the InChIKey of 2-methyl-5-(3-oxobutoxy)pent-1-en-3-one?
The InChIKey is BUKSPYMITZJDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(2)10(12)5-7-13-6-4-9(3)11/h1,4-7H2,2-3H3.
What are the key properties of 2-methyl-5-(3-oxobutoxy)pent-1-en-3-one?
2-methyl-5-(3-oxobutoxy)pent-1-en-3-one has a molecular weight of 184.23 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-oxobutoxy)pent-1-en-3-one is sourced from PubChem (CID 90191285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).