1-chloro-4,4-dimethylpent-1-en-3-one

C7H11ClO — CID 545179

IUPAC1-chloro-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)C=CCl
InChIInChI=1S/C7H11ClO/c1-7(2,3)6(9)4-5-8/h4-5H,1-3H3
InChIKeySWRGXGUWAIPLSI-UHFFFAOYSA-N
MW146.62 g/mol
LogP2.35
Rot. Bonds1

About 1-chloro-4,4-dimethylpent-1-en-3-one

1-chloro-4,4-dimethylpent-1-en-3-one (PubChem CID 545179) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is 1-chloro-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name1-chloro-4,4-dimethylpent-1-en-3-one
PubChem CID545179
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name1-chloro-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)C=CCl
InChIInChI=1S/C7H11ClO/c1-7(2,3)6(9)4-5-8/h4-5H,1-3H3
InChIKeySWRGXGUWAIPLSI-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 1-chloro-4,4-dimethylpent-1-en-3-one (CID 545179) is 1-chloro-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 1-chloro-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 1-chloro-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)C=CCl.
What is the InChIKey of 1-chloro-4,4-dimethylpent-1-en-3-one?
The InChIKey is SWRGXGUWAIPLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO/c1-7(2,3)6(9)4-5-8/h4-5H,1-3H3.
What are the key properties of 1-chloro-4,4-dimethylpent-1-en-3-one?
1-chloro-4,4-dimethylpent-1-en-3-one has a molecular weight of 146.62 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 545179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).