ethyl (E)-7-chlorohept-2-enoate

C9H15ClO2 — CID 11469562

IUPACethyl (E)-7-chlorohept-2-enoate
SMILESCCOC(=O)/C=C/CCCCCl
InChIInChI=1S/C9H15ClO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8H2,1H3/b7-5+
InChIKeyQRJDSTPXJIADET-FNORWQNLSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds6

About ethyl (E)-7-chlorohept-2-enoate

ethyl (E)-7-chlorohept-2-enoate (PubChem CID 11469562) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is ethyl (E)-7-chlorohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-chlorohept-2-enoate
PubChem CID11469562
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Nameethyl (E)-7-chlorohept-2-enoate
SMILESCCOC(=O)/C=C/CCCCCl
InChIInChI=1S/C9H15ClO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8H2,1H3/b7-5+
InChIKeyQRJDSTPXJIADET-FNORWQNLSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-chlorohept-2-enoate?
The IUPAC name of ethyl (E)-7-chlorohept-2-enoate (CID 11469562) is ethyl (E)-7-chlorohept-2-enoate.
What is the SMILES notation for ethyl (E)-7-chlorohept-2-enoate?
The canonical SMILES for ethyl (E)-7-chlorohept-2-enoate is CCOC(=O)/C=C/CCCCCl.
What is the InChIKey of ethyl (E)-7-chlorohept-2-enoate?
The InChIKey is QRJDSTPXJIADET-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8H2,1H3/b7-5+.
What are the key properties of ethyl (E)-7-chlorohept-2-enoate?
ethyl (E)-7-chlorohept-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-chlorohept-2-enoate is sourced from PubChem (CID 11469562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).