3-carbonochloridoylpentan-3-yl acetate

C8H13ClO3 — CID 15557603

IUPAC3-carbonochloridoylpentan-3-yl acetate
SMILESCCC(CC)(OC(C)=O)C(=O)Cl
InChIInChI=1S/C8H13ClO3/c1-4-8(5-2,7(9)11)12-6(3)10/h4-5H2,1-3H3
InChIKeyBGUFLYZMUUPCON-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.87
Rot. Bonds4

About 3-carbonochloridoylpentan-3-yl acetate

3-carbonochloridoylpentan-3-yl acetate (PubChem CID 15557603) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is 3-carbonochloridoylpentan-3-yl acetate.

Molecular Properties

Compound Name3-carbonochloridoylpentan-3-yl acetate
PubChem CID15557603
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name3-carbonochloridoylpentan-3-yl acetate
SMILESCCC(CC)(OC(C)=O)C(=O)Cl
InChIInChI=1S/C8H13ClO3/c1-4-8(5-2,7(9)11)12-6(3)10/h4-5H2,1-3H3
InChIKeyBGUFLYZMUUPCON-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbonochloridoylpentan-3-yl acetate?
The IUPAC name of 3-carbonochloridoylpentan-3-yl acetate (CID 15557603) is 3-carbonochloridoylpentan-3-yl acetate.
What is the SMILES notation for 3-carbonochloridoylpentan-3-yl acetate?
The canonical SMILES for 3-carbonochloridoylpentan-3-yl acetate is CCC(CC)(OC(C)=O)C(=O)Cl.
What is the InChIKey of 3-carbonochloridoylpentan-3-yl acetate?
The InChIKey is BGUFLYZMUUPCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-4-8(5-2,7(9)11)12-6(3)10/h4-5H2,1-3H3.
What are the key properties of 3-carbonochloridoylpentan-3-yl acetate?
3-carbonochloridoylpentan-3-yl acetate has a molecular weight of 192.64 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonochloridoylpentan-3-yl acetate is sourced from PubChem (CID 15557603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).