2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate

C15H17ClO4 — CID 175543990

IUPAC2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate
SMILESC=C(CCl)C(=O)O.C=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C11H12O2.C4H5ClO2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-3(2-5)4(6)7/h3-7H,1,8H2,2H3;1-2H2,(H,6,7)
InChIKeySYJKOBBZWXJXDZ-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.82
Rot. Bonds5

About 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate

2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate (PubChem CID 175543990) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate.

Molecular Properties

Compound Name2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate
PubChem CID175543990
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate
SMILESC=C(CCl)C(=O)O.C=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C11H12O2.C4H5ClO2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-3(2-5)4(6)7/h3-7H,1,8H2,2H3;1-2H2,(H,6,7)
InChIKeySYJKOBBZWXJXDZ-UHFFFAOYSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 2-benzylprop-2-enoate
CID 575761
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
CID 174894850
methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
CID 174801501
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
methyl 2-[(3-hydroxyphenyl)methyl]prop-2-enoate
CID 117266981
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 57123056
2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid
CID 90238430
methyl 2-[(4-propan-2-yloxyphenyl)methyl]prop-2-enoate
CID 62706893
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
N,N-dimethyl-1-phenylmethanamine;methyl 2-methylidenebutanoate;hydrochloride
CID 174468605
methyl 3-benzyl-2-methylpenta-2,4-dienoate
CID 174507685

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate?
The IUPAC name of 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate (CID 175543990) is 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate.
What is the SMILES notation for 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate?
The canonical SMILES for 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate is C=C(CCl)C(=O)O.C=C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate?
The InChIKey is SYJKOBBZWXJXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C4H5ClO2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10;1-3(2-5)4(6)7/h3-7H,1,8H2,2H3;1-2H2,(H,6,7).
What are the key properties of 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate?
2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate has a molecular weight of 296.75 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate is sourced from PubChem (CID 175543990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).