methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate

C13H14O4 — CID 59639436

IUPACmethyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C)c(OC)cc1C=O
InChIInChI=1S/C13H14O4/c1-9-6-10(4-5-13(15)17-3)11(8-14)7-12(9)16-2/h4-8H,1-3H3/b5-4+
InChIKeyZRSQIBUROAUYKV-SNAWJCMRSA-N
MW234.25 g/mol
LogP2.00
Rot. Bonds4

About methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate

methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate (PubChem CID 59639436) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate
PubChem CID59639436
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C)c(OC)cc1C=O
InChIInChI=1S/C13H14O4/c1-9-6-10(4-5-13(15)17-3)11(8-14)7-12(9)16-2/h4-8H,1-3H3/b5-4+
InChIKeyZRSQIBUROAUYKV-SNAWJCMRSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate
CID 23372378
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 86662889
methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
CID 166001564
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate (CID 59639436) is methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(C)c(OC)cc1C=O.
What is the InChIKey of methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate?
The InChIKey is ZRSQIBUROAUYKV-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14O4/c1-9-6-10(4-5-13(15)17-3)11(8-14)7-12(9)16-2/h4-8H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate?
methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate is sourced from PubChem (CID 59639436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).