5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one

C12H18O2 — CID 10997896

IUPAC5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-9(13)4-5-10-6-11(14)8-12(2,3)7-10/h6H,4-5,7-8H2,1-3H3
InChIKeyMIIJCIDLPYXFBU-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.67
Rot. Bonds3

About 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one

5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one (PubChem CID 10997896) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
PubChem CID10997896
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-9(13)4-5-10-6-11(14)8-12(2,3)7-10/h6H,4-5,7-8H2,1-3H3
InChIKeyMIIJCIDLPYXFBU-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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beta-DAMASCONE
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(+-)-Piperitone
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DIHYDRO-beta-IONONE
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CID 102604
Piperitone, L-
CID 107561
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CID 3782139
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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one (CID 10997896) is 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one is CC(=O)CCC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one?
The InChIKey is MIIJCIDLPYXFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)4-5-10-6-11(14)8-12(2,3)7-10/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one?
5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10997896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).