methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate

C12H14O4 — CID 19598060

IUPACmethyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(CO)cccc1OC
InChIInChI=1S/C12H14O4/c1-15-11-5-3-4-9(8-13)10(11)6-7-12(14)16-2/h3-7,13H,8H2,1-2H3/b7-6+
InChIKeyBIBNTBNNXUEDHO-VOTSOKGWSA-N
MW222.24 g/mol
LogP1.37
Rot. Bonds4

About methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate

methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate (PubChem CID 19598060) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate
PubChem CID19598060
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(CO)cccc1OC
InChIInChI=1S/C12H14O4/c1-15-11-5-3-4-9(8-13)10(11)6-7-12(14)16-2/h3-7,13H,8H2,1-2H3/b7-6+
InChIKeyBIBNTBNNXUEDHO-VOTSOKGWSA-N
XLogP1.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
[2-[(1E)-buta-1,3-dienyl]-3-methoxyphenyl]methanol
CID 141492714
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
methyl (Z)-5-(2,6-dimethoxyphenyl)-4-oxopent-2-enoate
CID 146922044
tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
CID 169432229
(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123367153
tert-butyl (E)-3-[2-(3-cyanopropyl)-6-methoxyphenyl]prop-2-enoate
CID 162420498
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
3-(2,6-dimethoxyphenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 963630
(2-(111C)methoxyphenyl)methanol
CID 59897789
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate (CID 19598060) is methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1c(CO)cccc1OC.
What is the InChIKey of methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate?
The InChIKey is BIBNTBNNXUEDHO-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-11-5-3-4-9(8-13)10(11)6-7-12(14)16-2/h3-7,13H,8H2,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 19598060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).