hex-3-enyl 2-chloroacetate

C8H13ClO2 — CID 527615

IUPAChex-3-enyl 2-chloroacetate
SMILESCCC=CCCOC(=O)CCl
InChIInChI=1S/C8H13ClO2/c1-2-3-4-5-6-11-8(10)7-9/h3-4H,2,5-7H2,1H3
InChIKeyWPCPCOLQASJMNK-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds5

About hex-3-enyl 2-chloroacetate

hex-3-enyl 2-chloroacetate (PubChem CID 527615) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is hex-3-enyl 2-chloroacetate.

Molecular Properties

Compound Namehex-3-enyl 2-chloroacetate
PubChem CID527615
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namehex-3-enyl 2-chloroacetate
SMILESCCC=CCCOC(=O)CCl
InChIInChI=1S/C8H13ClO2/c1-2-3-4-5-6-11-8(10)7-9/h3-4H,2,5-7H2,1H3
InChIKeyWPCPCOLQASJMNK-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-enyl 2-chloroacetate?
The IUPAC name of hex-3-enyl 2-chloroacetate (CID 527615) is hex-3-enyl 2-chloroacetate.
What is the SMILES notation for hex-3-enyl 2-chloroacetate?
The canonical SMILES for hex-3-enyl 2-chloroacetate is CCC=CCCOC(=O)CCl.
What is the InChIKey of hex-3-enyl 2-chloroacetate?
The InChIKey is WPCPCOLQASJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-2-3-4-5-6-11-8(10)7-9/h3-4H,2,5-7H2,1H3.
What are the key properties of hex-3-enyl 2-chloroacetate?
hex-3-enyl 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-3-enyl 2-chloroacetate is sourced from PubChem (CID 527615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).