6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one

C13H24O3 — CID 90322757

IUPAC6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CCCOCCCCOCC
InChIInChI=1S/C13H24O3/c1-4-15-9-5-6-10-16-11-7-8-13(14)12(2)3/h2,4-11H2,1,3H3
InChIKeyQKYHJWJETHEIAZ-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.75
Rot. Bonds11

About 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one

6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one (PubChem CID 90322757) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one
PubChem CID90322757
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CCCOCCCCOCC
InChIInChI=1S/C13H24O3/c1-4-15-9-5-6-10-16-11-7-8-13(14)12(2)3/h2,4-11H2,1,3H3
InChIKeyQKYHJWJETHEIAZ-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.75
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 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one?
The IUPAC name of 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one (CID 90322757) is 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one.
What is the SMILES notation for 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one?
The canonical SMILES for 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one is C=C(C)C(=O)CCCOCCCCOCC.
What is the InChIKey of 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one?
The InChIKey is QKYHJWJETHEIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-15-9-5-6-10-16-11-7-8-13(14)12(2)3/h2,4-11H2,1,3H3.
What are the key properties of 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one?
6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one has a molecular weight of 228.33 g/mol, XLogP of 2.75, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxybutoxy)-2-methylhex-1-en-3-one is sourced from PubChem (CID 90322757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).