6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one

C11H15ClO — CID 131879044

IUPAC6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one
SMILESCC(Cl)=CCC1(C)CCC=CC1=O
InChIInChI=1S/C11H15ClO/c1-9(12)6-8-11(2)7-4-3-5-10(11)13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyCYIRTDPWNRMNBC-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.44
Rot. Bonds2

About 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one

6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one (PubChem CID 131879044) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one
PubChem CID131879044
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one
SMILESCC(Cl)=CCC1(C)CCC=CC1=O
InChIInChI=1S/C11H15ClO/c1-9(12)6-8-11(2)7-4-3-5-10(11)13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyCYIRTDPWNRMNBC-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one?
The IUPAC name of 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one (CID 131879044) is 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one is CC(Cl)=CCC1(C)CCC=CC1=O.
What is the InChIKey of 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one?
The InChIKey is CYIRTDPWNRMNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-9(12)6-8-11(2)7-4-3-5-10(11)13/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one?
6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one has a molecular weight of 198.69 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 131879044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).