1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate

C16H19ClO3 — CID 87558099

IUPAC1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=Cc1ccc(CCl)cc1
InChIInChI=1S/C9H9Cl.C7H10O3/c1-2-8-3-5-9(7-10)6-4-8;1-5(2)7(8)10-4-6-3-9-6/h2-6H,1,7H2;6H,1,3-4H2,2H3
InChIKeyAPMCHPXGYCZQDL-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.57
Rot. Bonds5

About 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate

1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 87558099) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID87558099
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=Cc1ccc(CCl)cc1
InChIInChI=1S/C9H9Cl.C7H10O3/c1-2-8-3-5-9(7-10)6-4-8;1-5(2)7(8)10-4-6-3-9-6/h2-6H,1,7H2;6H,1,3-4H2,2H3
InChIKeyAPMCHPXGYCZQDL-UHFFFAOYSA-N
XLogP3.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.57
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 87558099) is 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=Cc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is APMCHPXGYCZQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl.C7H10O3/c1-2-8-3-5-9(7-10)6-4-8;1-5(2)7(8)10-4-6-3-9-6/h2-6H,1,7H2;6H,1,3-4H2,2H3.
What are the key properties of 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 294.78 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87558099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).