methyl (E)-9-chloronon-4-enoate

C10H17ClO2 — CID 88743052

IUPACmethyl (E)-9-chloronon-4-enoate
SMILESCOC(=O)CC/C=C/CCCCCl
InChIInChI=1S/C10H17ClO2/c1-13-10(12)8-6-4-2-3-5-7-9-11/h2,4H,3,5-9H2,1H3/b4-2+
InChIKeyLVQRZQSBAYEUFD-DUXPYHPUSA-N
MW204.70 g/mol
LogP2.90
Rot. Bonds7

About methyl (E)-9-chloronon-4-enoate

methyl (E)-9-chloronon-4-enoate (PubChem CID 88743052) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is methyl (E)-9-chloronon-4-enoate.

Molecular Properties

Compound Namemethyl (E)-9-chloronon-4-enoate
PubChem CID88743052
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Namemethyl (E)-9-chloronon-4-enoate
SMILESCOC(=O)CC/C=C/CCCCCl
InChIInChI=1S/C10H17ClO2/c1-13-10(12)8-6-4-2-3-5-7-9-11/h2,4H,3,5-9H2,1H3/b4-2+
InChIKeyLVQRZQSBAYEUFD-DUXPYHPUSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.90
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 methyl (E)-9-chloronon-4-enoate?
The IUPAC name of methyl (E)-9-chloronon-4-enoate (CID 88743052) is methyl (E)-9-chloronon-4-enoate.
What is the SMILES notation for methyl (E)-9-chloronon-4-enoate?
The canonical SMILES for methyl (E)-9-chloronon-4-enoate is COC(=O)CC/C=C/CCCCCl.
What is the InChIKey of methyl (E)-9-chloronon-4-enoate?
The InChIKey is LVQRZQSBAYEUFD-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-13-10(12)8-6-4-2-3-5-7-9-11/h2,4H,3,5-9H2,1H3/b4-2+.
What are the key properties of methyl (E)-9-chloronon-4-enoate?
methyl (E)-9-chloronon-4-enoate has a molecular weight of 204.70 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-chloronon-4-enoate is sourced from PubChem (CID 88743052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).