3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one

C12H18O2 — CID 13156827

IUPAC3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
SMILESCC(C)=CCOC1=C(C)CCCC1=O
InChIInChI=1S/C12H18O2/c1-9(2)7-8-14-12-10(3)5-4-6-11(12)13/h7H,4-6,8H2,1-3H3
InChIKeyXGJBZOSPBNDTCW-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.00
Rot. Bonds3

About 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one

3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one (PubChem CID 13156827) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
PubChem CID13156827
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
SMILESCC(C)=CCOC1=C(C)CCCC1=O
InChIInChI=1S/C12H18O2/c1-9(2)7-8-14-12-10(3)5-4-6-11(12)13/h7H,4-6,8H2,1-3H3
InChIKeyXGJBZOSPBNDTCW-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The IUPAC name of 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one (CID 13156827) is 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one is CC(C)=CCOC1=C(C)CCCC1=O.
What is the InChIKey of 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The InChIKey is XGJBZOSPBNDTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)7-8-14-12-10(3)5-4-6-11(12)13/h7H,4-6,8H2,1-3H3.
What are the key properties of 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 13156827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).