4-chloro-2,2-dimethylpentan-3-one

C7H13ClO — CID 22262683

IUPAC4-chloro-2,2-dimethylpentan-3-one
SMILESCC(Cl)C(=O)C(C)(C)C
InChIInChI=1S/C7H13ClO/c1-5(8)6(9)7(2,3)4/h5H,1-4H3
InChIKeyAQYZJLJPYGUQRU-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.23
Rot. Bonds1

About 4-chloro-2,2-dimethylpentan-3-one

4-chloro-2,2-dimethylpentan-3-one (PubChem CID 22262683) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 4-chloro-2,2-dimethylpentan-3-one.

Molecular Properties

Compound Name4-chloro-2,2-dimethylpentan-3-one
PubChem CID22262683
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name4-chloro-2,2-dimethylpentan-3-one
SMILESCC(Cl)C(=O)C(C)(C)C
InChIInChI=1S/C7H13ClO/c1-5(8)6(9)7(2,3)4/h5H,1-4H3
InChIKeyAQYZJLJPYGUQRU-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethylpentan-3-one?
The IUPAC name of 4-chloro-2,2-dimethylpentan-3-one (CID 22262683) is 4-chloro-2,2-dimethylpentan-3-one.
What is the SMILES notation for 4-chloro-2,2-dimethylpentan-3-one?
The canonical SMILES for 4-chloro-2,2-dimethylpentan-3-one is CC(Cl)C(=O)C(C)(C)C.
What is the InChIKey of 4-chloro-2,2-dimethylpentan-3-one?
The InChIKey is AQYZJLJPYGUQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-5(8)6(9)7(2,3)4/h5H,1-4H3.
What are the key properties of 4-chloro-2,2-dimethylpentan-3-one?
4-chloro-2,2-dimethylpentan-3-one has a molecular weight of 148.63 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethylpentan-3-one is sourced from PubChem (CID 22262683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).