methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate

C17H22O4 — CID 10732248

IUPACmethyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate
SMILESCCC(/C=C/CC(=O)OC)=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H22O4/c1-5-13(7-6-8-17(18)21-4)11-14-9-10-15(19-2)16(12-14)20-3/h6-7,9-12H,5,8H2,1-4H3/b7-6+,13-11+
InChIKeyXISNFZHOXOMXRU-NLPDUVJUSA-N
MW290.36 g/mol
LogP3.62
Rot. Bonds7

About methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate

methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate (PubChem CID 10732248) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate.

Molecular Properties

Compound Namemethyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate
PubChem CID10732248
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate
SMILESCCC(/C=C/CC(=O)OC)=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H22O4/c1-5-13(7-6-8-17(18)21-4)11-14-9-10-15(19-2)16(12-14)20-3/h6-7,9-12H,5,8H2,1-4H3/b7-6+,13-11+
InChIKeyXISNFZHOXOMXRU-NLPDUVJUSA-N
XLogP3.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate
CID 10582512
(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
CID 11956976
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
2-[(4-methoxy-3-methylphenyl)methylidene]butanal
CID 79334147
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N,N-dipropylprop-2-enamide
CID 23013629
ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
CID 85438887
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
[(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate
CID 57380048
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008

Frequently Asked Questions

What is the IUPAC name of methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate?
The IUPAC name of methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate (CID 10732248) is methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate.
What is the SMILES notation for methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate?
The canonical SMILES for methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate is CCC(/C=C/CC(=O)OC)=C\c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate?
The InChIKey is XISNFZHOXOMXRU-NLPDUVJUSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-13(7-6-8-17(18)21-4)11-14-9-10-15(19-2)16(12-14)20-3/h6-7,9-12H,5,8H2,1-4H3/b7-6+,13-11+.
What are the key properties of methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate?
methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate is sourced from PubChem (CID 10732248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).