(1-chloro-4-oxoheptan-2-yl) acetate

C9H15ClO3 — CID 86218357

IUPAC(1-chloro-4-oxoheptan-2-yl) acetate
SMILESCCCC(=O)CC(CCl)OC(C)=O
InChIInChI=1S/C9H15ClO3/c1-3-4-8(12)5-9(6-10)13-7(2)11/h9H,3-6H2,1-2H3
InChIKeyJINDSAYWJKJWSP-UHFFFAOYSA-N
MW206.67 g/mol
LogP1.92
Rot. Bonds6

About (1-chloro-4-oxoheptan-2-yl) acetate

(1-chloro-4-oxoheptan-2-yl) acetate (PubChem CID 86218357) has the molecular formula C9H15ClO3 and a molecular weight of 206.67 g/mol. Its IUPAC name is (1-chloro-4-oxoheptan-2-yl) acetate.

Molecular Properties

Compound Name(1-chloro-4-oxoheptan-2-yl) acetate
PubChem CID86218357
Molecular FormulaC9H15ClO3
Molecular Weight206.67 g/mol
Exact Mass206.07
IUPAC Name(1-chloro-4-oxoheptan-2-yl) acetate
SMILESCCCC(=O)CC(CCl)OC(C)=O
InChIInChI=1S/C9H15ClO3/c1-3-4-8(12)5-9(6-10)13-7(2)11/h9H,3-6H2,1-2H3
InChIKeyJINDSAYWJKJWSP-UHFFFAOYSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-chloro-4-oxoheptan-2-yl) acetate?
The IUPAC name of (1-chloro-4-oxoheptan-2-yl) acetate (CID 86218357) is (1-chloro-4-oxoheptan-2-yl) acetate.
What is the SMILES notation for (1-chloro-4-oxoheptan-2-yl) acetate?
The canonical SMILES for (1-chloro-4-oxoheptan-2-yl) acetate is CCCC(=O)CC(CCl)OC(C)=O.
What is the InChIKey of (1-chloro-4-oxoheptan-2-yl) acetate?
The InChIKey is JINDSAYWJKJWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO3/c1-3-4-8(12)5-9(6-10)13-7(2)11/h9H,3-6H2,1-2H3.
What are the key properties of (1-chloro-4-oxoheptan-2-yl) acetate?
(1-chloro-4-oxoheptan-2-yl) acetate has a molecular weight of 206.67 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4-oxoheptan-2-yl) acetate is sourced from PubChem (CID 86218357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).