ethyl 5-chloro-4-ethoxypent-2-enoate

C9H15ClO3 — CID 173365841

IUPACethyl 5-chloro-4-ethoxypent-2-enoate
SMILESCCOC(=O)C=CC(CCl)OCC
InChIInChI=1S/C9H15ClO3/c1-3-12-8(7-10)5-6-9(11)13-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyVDLMNFUXBWITJE-UHFFFAOYSA-N
MW206.67 g/mol
LogP1.75
Rot. Bonds6

About ethyl 5-chloro-4-ethoxypent-2-enoate

ethyl 5-chloro-4-ethoxypent-2-enoate (PubChem CID 173365841) has the molecular formula C9H15ClO3 and a molecular weight of 206.67 g/mol. Its IUPAC name is ethyl 5-chloro-4-ethoxypent-2-enoate.

Molecular Properties

Compound Nameethyl 5-chloro-4-ethoxypent-2-enoate
PubChem CID173365841
Molecular FormulaC9H15ClO3
Molecular Weight206.67 g/mol
Exact Mass206.07
IUPAC Nameethyl 5-chloro-4-ethoxypent-2-enoate
SMILESCCOC(=O)C=CC(CCl)OCC
InChIInChI=1S/C9H15ClO3/c1-3-12-8(7-10)5-6-9(11)13-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyVDLMNFUXBWITJE-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-ethoxypent-2-enoate?
The IUPAC name of ethyl 5-chloro-4-ethoxypent-2-enoate (CID 173365841) is ethyl 5-chloro-4-ethoxypent-2-enoate.
What is the SMILES notation for ethyl 5-chloro-4-ethoxypent-2-enoate?
The canonical SMILES for ethyl 5-chloro-4-ethoxypent-2-enoate is CCOC(=O)C=CC(CCl)OCC.
What is the InChIKey of ethyl 5-chloro-4-ethoxypent-2-enoate?
The InChIKey is VDLMNFUXBWITJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO3/c1-3-12-8(7-10)5-6-9(11)13-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 5-chloro-4-ethoxypent-2-enoate?
ethyl 5-chloro-4-ethoxypent-2-enoate has a molecular weight of 206.67 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-ethoxypent-2-enoate is sourced from PubChem (CID 173365841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).