methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate

C9H11ClO2 — CID 11975259

IUPACmethyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate
SMILESCOC(=O)/C(Cl)=C1\C=C(C)CC1
InChIInChI=1S/C9H11ClO2/c1-6-3-4-7(5-6)8(10)9(11)12-2/h5H,3-4H2,1-2H3/b8-7+
InChIKeyJCIYXZLGQVKBNJ-BQYQJAHWSA-N
MW186.64 g/mol
LogP2.39
Rot. Bonds1

About methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate

methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate (PubChem CID 11975259) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate
PubChem CID11975259
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Namemethyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate
SMILESCOC(=O)/C(Cl)=C1\C=C(C)CC1
InChIInChI=1S/C9H11ClO2/c1-6-3-4-7(5-6)8(10)9(11)12-2/h5H,3-4H2,1-2H3/b8-7+
InChIKeyJCIYXZLGQVKBNJ-BQYQJAHWSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.39
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 (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate?
The IUPAC name of methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate (CID 11975259) is methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate is COC(=O)/C(Cl)=C1\C=C(C)CC1.
What is the InChIKey of methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate?
The InChIKey is JCIYXZLGQVKBNJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-6-3-4-7(5-6)8(10)9(11)12-2/h5H,3-4H2,1-2H3/b8-7+.
What are the key properties of methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate?
methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate has a molecular weight of 186.64 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate is sourced from PubChem (CID 11975259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).