4-chloropentyl acetate

C7H13ClO2 — CID 527883

IUPAC4-chloropentyl acetate
SMILESCC(=O)OCCCC(C)Cl
InChIInChI=1S/C7H13ClO2/c1-6(8)4-3-5-10-7(2)9/h6H,3-5H2,1-2H3
InChIKeyCQXQTMUVWFJDAE-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.96
Rot. Bonds4

About 4-chloropentyl acetate

4-chloropentyl acetate (PubChem CID 527883) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 4-chloropentyl acetate.

Molecular Properties

Compound Name4-chloropentyl acetate
PubChem CID527883
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name4-chloropentyl acetate
SMILESCC(=O)OCCCC(C)Cl
InChIInChI=1S/C7H13ClO2/c1-6(8)4-3-5-10-7(2)9/h6H,3-5H2,1-2H3
InChIKeyCQXQTMUVWFJDAE-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloropentyl acetate?
The IUPAC name of 4-chloropentyl acetate (CID 527883) is 4-chloropentyl acetate.
What is the SMILES notation for 4-chloropentyl acetate?
The canonical SMILES for 4-chloropentyl acetate is CC(=O)OCCCC(C)Cl.
What is the InChIKey of 4-chloropentyl acetate?
The InChIKey is CQXQTMUVWFJDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-6(8)4-3-5-10-7(2)9/h6H,3-5H2,1-2H3.
What are the key properties of 4-chloropentyl acetate?
4-chloropentyl acetate has a molecular weight of 164.63 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropentyl acetate is sourced from PubChem (CID 527883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).