2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C13H20O — CID 11579258

IUPAC2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1(C)CCC=C(C)C1=O
InChIInChI=1S/C13H20O/c1-10(2)7-9-13(4)8-5-6-11(3)12(13)14/h6-7H,5,8-9H2,1-4H3
InChIKeySTTLEAXLPNIELU-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds2

About 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one

2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 11579258) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID11579258
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1(C)CCC=C(C)C1=O
InChIInChI=1S/C13H20O/c1-10(2)7-9-13(4)8-5-6-11(3)12(13)14/h6-7H,5,8-9H2,1-4H3
InChIKeySTTLEAXLPNIELU-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Carvone, (+)-
CID 16724
Isophorone
CID 6544
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
CID 5372174
beta-Damascenone
CID 5366074
2,6-Di-t-butyl-p-benzoquinone
CID 12867
Alpha-Ionone
CID 5282108
beta-DAMASCONE
CID 5374527
Allyl-alpha-ionone
CID 5365976
(+-)-Piperitone
CID 6987
Ketoisophorone
CID 62374

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 11579258) is 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one is CC(C)=CCC1(C)CCC=C(C)C1=O.
What is the InChIKey of 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is STTLEAXLPNIELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-10(2)7-9-13(4)8-5-6-11(3)12(13)14/h6-7H,5,8-9H2,1-4H3.
What are the key properties of 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11579258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).