methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate

C14H14O6 — CID 23372378

IUPACmethyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC(C)=O)c(OC)cc1C=O
InChIInChI=1S/C14H14O6/c1-9(16)20-13-6-10(4-5-14(17)19-3)11(8-15)7-12(13)18-2/h4-8H,1-3H3/b5-4+
InChIKeyDFDALUIQPOISNF-SNAWJCMRSA-N
MW278.26 g/mol
LogP1.62
Rot. Bonds5

About methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate

methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate (PubChem CID 23372378) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate
PubChem CID23372378
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Namemethyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC(C)=O)c(OC)cc1C=O
InChIInChI=1S/C14H14O6/c1-9(16)20-13-6-10(4-5-14(17)19-3)11(8-15)7-12(13)18-2/h4-8H,1-3H3/b5-4+
InChIKeyDFDALUIQPOISNF-SNAWJCMRSA-N
XLogP1.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate
CID 59639436
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
methyl 3-(5-acetyloxy-3,4-dicyano-2-hydroxyphenyl)prop-2-enoate
CID 91170787
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
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
CID 166001564
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
(4-formyl-3-methoxyphenyl) acetate
CID 22633336

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate (CID 23372378) is methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(OC(C)=O)c(OC)cc1C=O.
What is the InChIKey of methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate?
The InChIKey is DFDALUIQPOISNF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14O6/c1-9(16)20-13-6-10(4-5-14(17)19-3)11(8-15)7-12(13)18-2/h4-8H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate?
methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate has a molecular weight of 278.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-acetyloxy-2-formyl-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 23372378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).