ethyl 7-chloro-4-methylhept-4-enoate

C10H17ClO2 — CID 71375969

IUPACethyl 7-chloro-4-methylhept-4-enoate
SMILESCCOC(=O)CCC(C)=CCCCl
InChIInChI=1S/C10H17ClO2/c1-3-13-10(12)7-6-9(2)5-4-8-11/h5H,3-4,6-8H2,1-2H3
InChIKeyJWUWUYXEIGDHFE-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.90
Rot. Bonds6

About ethyl 7-chloro-4-methylhept-4-enoate

ethyl 7-chloro-4-methylhept-4-enoate (PubChem CID 71375969) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is ethyl 7-chloro-4-methylhept-4-enoate.

Molecular Properties

Compound Nameethyl 7-chloro-4-methylhept-4-enoate
PubChem CID71375969
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Nameethyl 7-chloro-4-methylhept-4-enoate
SMILESCCOC(=O)CCC(C)=CCCCl
InChIInChI=1S/C10H17ClO2/c1-3-13-10(12)7-6-9(2)5-4-8-11/h5H,3-4,6-8H2,1-2H3
InChIKeyJWUWUYXEIGDHFE-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': '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 ethyl 7-chloro-4-methylhept-4-enoate?
The IUPAC name of ethyl 7-chloro-4-methylhept-4-enoate (CID 71375969) is ethyl 7-chloro-4-methylhept-4-enoate.
What is the SMILES notation for ethyl 7-chloro-4-methylhept-4-enoate?
The canonical SMILES for ethyl 7-chloro-4-methylhept-4-enoate is CCOC(=O)CCC(C)=CCCCl.
What is the InChIKey of ethyl 7-chloro-4-methylhept-4-enoate?
The InChIKey is JWUWUYXEIGDHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-3-13-10(12)7-6-9(2)5-4-8-11/h5H,3-4,6-8H2,1-2H3.
What are the key properties of ethyl 7-chloro-4-methylhept-4-enoate?
ethyl 7-chloro-4-methylhept-4-enoate has a molecular weight of 204.70 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-methylhept-4-enoate is sourced from PubChem (CID 71375969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).