methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate

C8H11ClO2 — CID 89292655

IUPACmethyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C(/Cl)C1CC1
InChIInChI=1S/C8H11ClO2/c1-5(8(10)11-2)7(9)6-3-4-6/h6H,3-4H2,1-2H3/b7-5+
InChIKeyOPCBQTWXDAITOV-FNORWQNLSA-N
MW174.63 g/mol
LogP2.08
Rot. Bonds2

About methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate

methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate (PubChem CID 89292655) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate
PubChem CID89292655
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Namemethyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C(/Cl)C1CC1
InChIInChI=1S/C8H11ClO2/c1-5(8(10)11-2)7(9)6-3-4-6/h6H,3-4H2,1-2H3/b7-5+
InChIKeyOPCBQTWXDAITOV-FNORWQNLSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate (CID 89292655) is methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate is COC(=O)/C(C)=C(/Cl)C1CC1.
What is the InChIKey of methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate?
The InChIKey is OPCBQTWXDAITOV-FNORWQNLSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5(8(10)11-2)7(9)6-3-4-6/h6H,3-4H2,1-2H3/b7-5+.
What are the key properties of methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate?
methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate has a molecular weight of 174.63 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-chloro-3-cyclopropyl-2-methylprop-2-enoate is sourced from PubChem (CID 89292655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).