5-chloro-2-methylhex-5-en-3-one

C7H11ClO — CID 13108203

IUPAC5-chloro-2-methylhex-5-en-3-one
SMILESC=C(Cl)CC(=O)C(C)C
InChIInChI=1S/C7H11ClO/c1-5(2)7(9)4-6(3)8/h5H,3-4H2,1-2H3
InChIKeyYPFUZAKVPNYVST-UHFFFAOYSA-N
MW146.62 g/mol
LogP2.35
Rot. Bonds3

About 5-chloro-2-methylhex-5-en-3-one

5-chloro-2-methylhex-5-en-3-one (PubChem CID 13108203) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is 5-chloro-2-methylhex-5-en-3-one.

Molecular Properties

Compound Name5-chloro-2-methylhex-5-en-3-one
PubChem CID13108203
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name5-chloro-2-methylhex-5-en-3-one
SMILESC=C(Cl)CC(=O)C(C)C
InChIInChI=1S/C7H11ClO/c1-5(2)7(9)4-6(3)8/h5H,3-4H2,1-2H3
InChIKeyYPFUZAKVPNYVST-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylhex-5-en-3-one?
The IUPAC name of 5-chloro-2-methylhex-5-en-3-one (CID 13108203) is 5-chloro-2-methylhex-5-en-3-one.
What is the SMILES notation for 5-chloro-2-methylhex-5-en-3-one?
The canonical SMILES for 5-chloro-2-methylhex-5-en-3-one is C=C(Cl)CC(=O)C(C)C.
What is the InChIKey of 5-chloro-2-methylhex-5-en-3-one?
The InChIKey is YPFUZAKVPNYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO/c1-5(2)7(9)4-6(3)8/h5H,3-4H2,1-2H3.
What are the key properties of 5-chloro-2-methylhex-5-en-3-one?
5-chloro-2-methylhex-5-en-3-one has a molecular weight of 146.62 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylhex-5-en-3-one is sourced from PubChem (CID 13108203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).