2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one

C11H17ClO — CID 12534017

IUPAC2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one
SMILESC/C(Cl)=C\CC1CCCC(C)C1=O
InChIInChI=1S/C11H17ClO/c1-8-4-3-5-10(11(8)13)7-6-9(2)12/h6,8,10H,3-5,7H2,1-2H3/b9-6+
InChIKeyYEWICLYKPDASDD-RMKNXTFCSA-N
MW200.71 g/mol
LogP3.52
Rot. Bonds2

About 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one

2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one (PubChem CID 12534017) has the molecular formula C11H17ClO and a molecular weight of 200.71 g/mol. Its IUPAC name is 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one
PubChem CID12534017
Molecular FormulaC11H17ClO
Molecular Weight200.71 g/mol
Exact Mass200.10
IUPAC Name2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one
SMILESC/C(Cl)=C\CC1CCCC(C)C1=O
InChIInChI=1S/C11H17ClO/c1-8-4-3-5-10(11(8)13)7-6-9(2)12/h6,8,10H,3-5,7H2,1-2H3/b9-6+
InChIKeyYEWICLYKPDASDD-RMKNXTFCSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one?
The IUPAC name of 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one (CID 12534017) is 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one?
The canonical SMILES for 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one is C/C(Cl)=C\CC1CCCC(C)C1=O.
What is the InChIKey of 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one?
The InChIKey is YEWICLYKPDASDD-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17ClO/c1-8-4-3-5-10(11(8)13)7-6-9(2)12/h6,8,10H,3-5,7H2,1-2H3/b9-6+.
What are the key properties of 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one?
2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one has a molecular weight of 200.71 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chlorobut-2-enyl]-6-methylcyclohexan-1-one is sourced from PubChem (CID 12534017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).