5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one

C11H18O3 — CID 118482934

IUPAC5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOC1COC1CC
InChIInChI=1S/C11H18O3/c1-4-10-11(7-14-10)13-6-5-9(12)8(2)3/h10-11H,2,4-7H2,1,3H3
InChIKeyVUSDLCUZSKFXSM-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.72
Rot. Bonds6

About 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one

5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one (PubChem CID 118482934) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one
PubChem CID118482934
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOC1COC1CC
InChIInChI=1S/C11H18O3/c1-4-10-11(7-14-10)13-6-5-9(12)8(2)3/h10-11H,2,4-7H2,1,3H3
InChIKeyVUSDLCUZSKFXSM-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.72
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 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The IUPAC name of 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one (CID 118482934) is 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The canonical SMILES for 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOC1COC1CC.
What is the InChIKey of 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one?
The InChIKey is VUSDLCUZSKFXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-10-11(7-14-10)13-6-5-9(12)8(2)3/h10-11H,2,4-7H2,1,3H3.
What are the key properties of 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one?
5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one has a molecular weight of 198.26 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one is sourced from PubChem (CID 118482934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).