methyl 5-chloro-4-methoxypent-2-enoate

C7H11ClO3 — CID 173365865

IUPACmethyl 5-chloro-4-methoxypent-2-enoate
SMILESCOC(=O)C=CC(CCl)OC
InChIInChI=1S/C7H11ClO3/c1-10-6(5-8)3-4-7(9)11-2/h3-4,6H,5H2,1-2H3
InChIKeyLRIOEHNWVVTMJD-UHFFFAOYSA-N
MW178.61 g/mol
LogP0.97
Rot. Bonds4

About methyl 5-chloro-4-methoxypent-2-enoate

methyl 5-chloro-4-methoxypent-2-enoate (PubChem CID 173365865) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is methyl 5-chloro-4-methoxypent-2-enoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-methoxypent-2-enoate
PubChem CID173365865
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namemethyl 5-chloro-4-methoxypent-2-enoate
SMILESCOC(=O)C=CC(CCl)OC
InChIInChI=1S/C7H11ClO3/c1-10-6(5-8)3-4-7(9)11-2/h3-4,6H,5H2,1-2H3
InChIKeyLRIOEHNWVVTMJD-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 50.97
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 methyl 5-chloro-4-methoxypent-2-enoate?
The IUPAC name of methyl 5-chloro-4-methoxypent-2-enoate (CID 173365865) is methyl 5-chloro-4-methoxypent-2-enoate.
What is the SMILES notation for methyl 5-chloro-4-methoxypent-2-enoate?
The canonical SMILES for methyl 5-chloro-4-methoxypent-2-enoate is COC(=O)C=CC(CCl)OC.
What is the InChIKey of methyl 5-chloro-4-methoxypent-2-enoate?
The InChIKey is LRIOEHNWVVTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-10-6(5-8)3-4-7(9)11-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 5-chloro-4-methoxypent-2-enoate?
methyl 5-chloro-4-methoxypent-2-enoate has a molecular weight of 178.61 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-methoxypent-2-enoate is sourced from PubChem (CID 173365865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).