methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate

C12H14O3 — CID 42638371

IUPACmethyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
SMILESCOc1cc(C)ccc1/C=C/[13C](=O)OC
InChIInChI=1S/C12H14O3/c1-9-4-5-10(11(8-9)14-2)6-7-12(13)15-3/h4-8H,1-3H3/b7-6+/i12+1
InChIKeyGLTPFTABPZAJTQ-DCKDYKBCSA-N
MW207.23 g/mol
LogP2.19
Rot. Bonds3

About methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate

methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate (PubChem CID 42638371) has the molecular formula C12H14O3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
PubChem CID42638371
Molecular FormulaC12H14O3
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
SMILESCOc1cc(C)ccc1/C=C/[13C](=O)OC
InChIInChI=1S/C12H14O3/c1-9-4-5-10(11(8-9)14-2)6-7-12(13)15-3/h4-8H,1-3H3/b7-6+/i12+1
InChIKeyGLTPFTABPZAJTQ-DCKDYKBCSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
CID 20596318
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363
methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
CID 166001564
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604383
methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate
CID 59639436
methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
CID 135041775
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate (CID 42638371) is methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate is COc1cc(C)ccc1/C=C/[13C](=O)OC.
What is the InChIKey of methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate?
The InChIKey is GLTPFTABPZAJTQ-DCKDYKBCSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-4-5-10(11(8-9)14-2)6-7-12(13)15-3/h4-8H,1-3H3/b7-6+/i12+1.
What are the key properties of methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate?
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate has a molecular weight of 207.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate is sourced from PubChem (CID 42638371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).