6-chloro-5-methylhex-5-en-2-one

C7H11ClO — CID 106439156

IUPAC6-chloro-5-methylhex-5-en-2-one
SMILESCC(=O)CCC(C)=CCl
InChIInChI=1S/C7H11ClO/c1-6(5-8)3-4-7(2)9/h5H,3-4H2,1-2H3
InChIKeyNIYBXYMYAVYQPK-UHFFFAOYSA-N
MW146.62 g/mol
LogP2.50
Rot. Bonds3

About 6-chloro-5-methylhex-5-en-2-one

6-chloro-5-methylhex-5-en-2-one (PubChem CID 106439156) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is 6-chloro-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name6-chloro-5-methylhex-5-en-2-one
PubChem CID106439156
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name6-chloro-5-methylhex-5-en-2-one
SMILESCC(=O)CCC(C)=CCl
InChIInChI=1S/C7H11ClO/c1-6(5-8)3-4-7(2)9/h5H,3-4H2,1-2H3
InChIKeyNIYBXYMYAVYQPK-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methylhex-5-en-2-one?
The IUPAC name of 6-chloro-5-methylhex-5-en-2-one (CID 106439156) is 6-chloro-5-methylhex-5-en-2-one.
What is the SMILES notation for 6-chloro-5-methylhex-5-en-2-one?
The canonical SMILES for 6-chloro-5-methylhex-5-en-2-one is CC(=O)CCC(C)=CCl.
What is the InChIKey of 6-chloro-5-methylhex-5-en-2-one?
The InChIKey is NIYBXYMYAVYQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO/c1-6(5-8)3-4-7(2)9/h5H,3-4H2,1-2H3.
What are the key properties of 6-chloro-5-methylhex-5-en-2-one?
6-chloro-5-methylhex-5-en-2-one has a molecular weight of 146.62 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methylhex-5-en-2-one is sourced from PubChem (CID 106439156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).