methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate

C13H14O5 — CID 86662889

IUPACmethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(OC)cc(C=O)cc1OC
InChIInChI=1S/C13H14O5/c1-16-11-6-9(8-14)7-12(17-2)10(11)4-5-13(15)18-3/h4-8H,1-3H3
InChIKeyTXYJLDVLYPYGEW-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.70
Rot. Bonds5

About methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate

methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate (PubChem CID 86662889) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
PubChem CID86662889
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(OC)cc(C=O)cc1OC
InChIInChI=1S/C13H14O5/c1-16-11-6-9(8-14)7-12(17-2)10(11)4-5-13(15)18-3/h4-8H,1-3H3
InChIKeyTXYJLDVLYPYGEW-UHFFFAOYSA-N
XLogP1.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
CID 169484202
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate
CID 59639436
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
methyl (E)-3-(3,5-dimethoxy-4-propanoyloxyphenyl)prop-2-enoate
CID 25012454
methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate
CID 23372378
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate (CID 86662889) is methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate is COC(=O)C=Cc1c(OC)cc(C=O)cc1OC.
What is the InChIKey of methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate?
The InChIKey is TXYJLDVLYPYGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-11-6-9(8-14)7-12(17-2)10(11)4-5-13(15)18-3/h4-8H,1-3H3.
What are the key properties of methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate?
methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 86662889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).