benzyl 4-chloro-2-methylbut-2-enoate

C12H13ClO2 — CID 85204494

IUPACbenzyl 4-chloro-2-methylbut-2-enoate
SMILESCC(=CCCl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13ClO2/c1-10(7-8-13)12(14)15-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyVXLCOUWNVDOBOG-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.91
Rot. Bonds4

About benzyl 4-chloro-2-methylbut-2-enoate

benzyl 4-chloro-2-methylbut-2-enoate (PubChem CID 85204494) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is benzyl 4-chloro-2-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 4-chloro-2-methylbut-2-enoate
PubChem CID85204494
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Namebenzyl 4-chloro-2-methylbut-2-enoate
SMILESCC(=CCCl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13ClO2/c1-10(7-8-13)12(14)15-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyVXLCOUWNVDOBOG-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate
CID 146259484
benzyl 2-methyloct-2-enoate
CID 154247203
benzyl 2-methylhenicos-2-enoate
CID 174383758
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
benzyl acetate
CID 8785
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl 2-(acetyloxymethyl)buta-2,3-dienoate
CID 45379262

Frequently Asked Questions

What is the IUPAC name of benzyl 4-chloro-2-methylbut-2-enoate?
The IUPAC name of benzyl 4-chloro-2-methylbut-2-enoate (CID 85204494) is benzyl 4-chloro-2-methylbut-2-enoate.
What is the SMILES notation for benzyl 4-chloro-2-methylbut-2-enoate?
The canonical SMILES for benzyl 4-chloro-2-methylbut-2-enoate is CC(=CCCl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-chloro-2-methylbut-2-enoate?
The InChIKey is VXLCOUWNVDOBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-10(7-8-13)12(14)15-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3.
What are the key properties of benzyl 4-chloro-2-methylbut-2-enoate?
benzyl 4-chloro-2-methylbut-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-chloro-2-methylbut-2-enoate is sourced from PubChem (CID 85204494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).