methyl 2-benzylprop-2-enoate

C11H12O2 — CID 575761

IUPACmethyl 2-benzylprop-2-enoate
SMILESC=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyDQQJYBYIABSMFM-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-benzylprop-2-enoate

methyl 2-benzylprop-2-enoate (PubChem CID 575761) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 2-benzylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-benzylprop-2-enoate
PubChem CID575761
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namemethyl 2-benzylprop-2-enoate
SMILESC=C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyDQQJYBYIABSMFM-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.96
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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Related Compounds

methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
CID 174801501
2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate
CID 175543990
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
CID 174894850
methyl 2-[(3-hydroxyphenyl)methyl]prop-2-enoate
CID 117266981
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
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
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
CID 172801156
CID 172801156

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylprop-2-enoate?
The IUPAC name of methyl 2-benzylprop-2-enoate (CID 575761) is methyl 2-benzylprop-2-enoate.
What is the SMILES notation for methyl 2-benzylprop-2-enoate?
The canonical SMILES for methyl 2-benzylprop-2-enoate is C=C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzylprop-2-enoate?
The InChIKey is DQQJYBYIABSMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3.
What are the key properties of methyl 2-benzylprop-2-enoate?
methyl 2-benzylprop-2-enoate has a molecular weight of 176.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylprop-2-enoate is sourced from PubChem (CID 575761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).