6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one

C12H20O2 — CID 173499137

IUPAC6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)CCC1(CC)COC1
InChIInChI=1S/C12H20O2/c1-4-11(13)10(3)6-7-12(5-2)8-14-9-12/h4,10H,1,5-9H2,2-3H3
InChIKeyKHXMRIUVVITPBI-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.58
Rot. Bonds6

About 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one

6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one (PubChem CID 173499137) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one
PubChem CID173499137
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)CCC1(CC)COC1
InChIInChI=1S/C12H20O2/c1-4-11(13)10(3)6-7-12(5-2)8-14-9-12/h4,10H,1,5-9H2,2-3H3
InChIKeyKHXMRIUVVITPBI-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one?
The IUPAC name of 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one (CID 173499137) is 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one.
What is the SMILES notation for 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one?
The canonical SMILES for 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one is C=CC(=O)C(C)CCC1(CC)COC1.
What is the InChIKey of 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one?
The InChIKey is KHXMRIUVVITPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-11(13)10(3)6-7-12(5-2)8-14-9-12/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one?
6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyloxetan-3-yl)-4-methylhex-1-en-3-one is sourced from PubChem (CID 173499137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).