hex-5-en-3-yl 2-chloroacetate

C8H13ClO2 — CID 13429786

IUPAChex-5-en-3-yl 2-chloroacetate
SMILESC=CCC(CC)OC(=O)CCl
InChIInChI=1S/C8H13ClO2/c1-3-5-7(4-2)11-8(10)6-9/h3,7H,1,4-6H2,2H3
InChIKeyOKVGJSNKBICHAF-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds5

About hex-5-en-3-yl 2-chloroacetate

hex-5-en-3-yl 2-chloroacetate (PubChem CID 13429786) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is hex-5-en-3-yl 2-chloroacetate.

Molecular Properties

Compound Namehex-5-en-3-yl 2-chloroacetate
PubChem CID13429786
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namehex-5-en-3-yl 2-chloroacetate
SMILESC=CCC(CC)OC(=O)CCl
InChIInChI=1S/C8H13ClO2/c1-3-5-7(4-2)11-8(10)6-9/h3,7H,1,4-6H2,2H3
InChIKeyOKVGJSNKBICHAF-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-5-en-3-yl 2-chloroacetate?
The IUPAC name of hex-5-en-3-yl 2-chloroacetate (CID 13429786) is hex-5-en-3-yl 2-chloroacetate.
What is the SMILES notation for hex-5-en-3-yl 2-chloroacetate?
The canonical SMILES for hex-5-en-3-yl 2-chloroacetate is C=CCC(CC)OC(=O)CCl.
What is the InChIKey of hex-5-en-3-yl 2-chloroacetate?
The InChIKey is OKVGJSNKBICHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-5-7(4-2)11-8(10)6-9/h3,7H,1,4-6H2,2H3.
What are the key properties of hex-5-en-3-yl 2-chloroacetate?
hex-5-en-3-yl 2-chloroacetate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl 2-chloroacetate is sourced from PubChem (CID 13429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).