oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate

C9H11ClO3 — CID 174397183

IUPACoxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate
SMILESC=C(Cl)C=C(C)C(=O)OCC1CO1
InChIInChI=1S/C9H11ClO3/c1-6(3-7(2)10)9(11)13-5-8-4-12-8/h3,8H,2,4-5H2,1H3
InChIKeyJIMQELVSWHCSDO-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.63
Rot. Bonds4

About oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate

oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate (PubChem CID 174397183) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate
PubChem CID174397183
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Nameoxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate
SMILESC=C(Cl)C=C(C)C(=O)OCC1CO1
InChIInChI=1S/C9H11ClO3/c1-6(3-7(2)10)9(11)13-5-8-4-12-8/h3,8H,2,4-5H2,1H3
InChIKeyJIMQELVSWHCSDO-UHFFFAOYSA-N
XLogP1.63
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate?
The IUPAC name of oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate (CID 174397183) is oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate?
The canonical SMILES for oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate is C=C(Cl)C=C(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate?
The InChIKey is JIMQELVSWHCSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-6(3-7(2)10)9(11)13-5-8-4-12-8/h3,8H,2,4-5H2,1H3.
What are the key properties of oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate?
oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate has a molecular weight of 202.64 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 174397183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).