methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate

C11H12O3 — CID 68585193

IUPACmethyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(CO)c1
InChIInChI=1S/C11H12O3/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-7,12H,8H2,1H3
InChIKeyBGBTWMVMSVUCBT-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.37
Rot. Bonds3

About methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate

methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 68585193) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
PubChem CID68585193
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(CO)c1
InChIInChI=1S/C11H12O3/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-7,12H,8H2,1H3
InChIKeyBGBTWMVMSVUCBT-UHFFFAOYSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
CID 127264099
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 20738477
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
(3-prop-1-enylphenyl)methanol
CID 73411411
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate (CID 68585193) is methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(CO)c1.
What is the InChIKey of methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is BGBTWMVMSVUCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-7,12H,8H2,1H3.
What are the key properties of methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate?
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 192.21 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 68585193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).