pentan-2-yl 2-chloropropanoate

C8H15ClO2 — CID 522902

IUPACpentan-2-yl 2-chloropropanoate
SMILESCCCC(C)OC(=O)C(C)Cl
InChIInChI=1S/C8H15ClO2/c1-4-5-6(2)11-8(10)7(3)9/h6-7H,4-5H2,1-3H3
InChIKeyQTQYTMIPKPUVCH-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.35
Rot. Bonds4

About pentan-2-yl 2-chloropropanoate

pentan-2-yl 2-chloropropanoate (PubChem CID 522902) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is pentan-2-yl 2-chloropropanoate.

Molecular Properties

Compound Namepentan-2-yl 2-chloropropanoate
PubChem CID522902
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Namepentan-2-yl 2-chloropropanoate
SMILESCCCC(C)OC(=O)C(C)Cl
InChIInChI=1S/C8H15ClO2/c1-4-5-6(2)11-8(10)7(3)9/h6-7H,4-5H2,1-3H3
InChIKeyQTQYTMIPKPUVCH-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butyl chloroacetate
CID 11530
Isopropyl chloroacetate
CID 7759
Ethyl 2-chloropropionate
CID 10807
Propanoic acid, 2-chloro-, 1-methylethyl ester
CID 170270
Acetic acid, chloro-, pentyl ester
CID 138488
Chloro-acetic acid sec-butyl ester
CID 275609
Ethyl alpha-chloropropionate, (-)-
CID 6993097
Butyl 2-chloropropanoate
CID 123534
Isopropyl-2-chloropropionate
CID 13561494
Propyl 2-chloropropanoate
CID 137086
Heptan-2-yl 2-chloroacetate
CID 11735680
Ethyl alpha-chloropropionate, (+)-
CID 6999808

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-chloropropanoate?
The IUPAC name of pentan-2-yl 2-chloropropanoate (CID 522902) is pentan-2-yl 2-chloropropanoate.
What is the SMILES notation for pentan-2-yl 2-chloropropanoate?
The canonical SMILES for pentan-2-yl 2-chloropropanoate is CCCC(C)OC(=O)C(C)Cl.
What is the InChIKey of pentan-2-yl 2-chloropropanoate?
The InChIKey is QTQYTMIPKPUVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-4-5-6(2)11-8(10)7(3)9/h6-7H,4-5H2,1-3H3.
What are the key properties of pentan-2-yl 2-chloropropanoate?
pentan-2-yl 2-chloropropanoate has a molecular weight of 178.66 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-chloropropanoate is sourced from PubChem (CID 522902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).