4,4,6-trimethyl-2-oxoheptanoyl chloride

C10H17ClO2 — CID 88803319

IUPAC4,4,6-trimethyl-2-oxoheptanoyl chloride
SMILESCC(C)CC(C)(C)CC(=O)C(=O)Cl
InChIInChI=1S/C10H17ClO2/c1-7(2)5-10(3,4)6-8(12)9(11)13/h7H,5-6H2,1-4H3
InChIKeyYYHBYVOAXCLHBJ-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.78
Rot. Bonds5

About 4,4,6-trimethyl-2-oxoheptanoyl chloride

4,4,6-trimethyl-2-oxoheptanoyl chloride (PubChem CID 88803319) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is 4,4,6-trimethyl-2-oxoheptanoyl chloride.

Molecular Properties

Compound Name4,4,6-trimethyl-2-oxoheptanoyl chloride
PubChem CID88803319
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Name4,4,6-trimethyl-2-oxoheptanoyl chloride
SMILESCC(C)CC(C)(C)CC(=O)C(=O)Cl
InChIInChI=1S/C10H17ClO2/c1-7(2)5-10(3,4)6-8(12)9(11)13/h7H,5-6H2,1-4H3
InChIKeyYYHBYVOAXCLHBJ-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-2-oxoheptanoyl chloride?
The IUPAC name of 4,4,6-trimethyl-2-oxoheptanoyl chloride (CID 88803319) is 4,4,6-trimethyl-2-oxoheptanoyl chloride.
What is the SMILES notation for 4,4,6-trimethyl-2-oxoheptanoyl chloride?
The canonical SMILES for 4,4,6-trimethyl-2-oxoheptanoyl chloride is CC(C)CC(C)(C)CC(=O)C(=O)Cl.
What is the InChIKey of 4,4,6-trimethyl-2-oxoheptanoyl chloride?
The InChIKey is YYHBYVOAXCLHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-7(2)5-10(3,4)6-8(12)9(11)13/h7H,5-6H2,1-4H3.
What are the key properties of 4,4,6-trimethyl-2-oxoheptanoyl chloride?
4,4,6-trimethyl-2-oxoheptanoyl chloride has a molecular weight of 204.70 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-2-oxoheptanoyl chloride is sourced from PubChem (CID 88803319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).