methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate

C27H32O4 — CID 71626723

IUPACmethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
SMILESCOC(=O)c1c(/C=C/c2ccccc2)cc(OC)c(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C27H32O4/c1-19(2)10-9-11-20(3)14-17-23-24(30-4)18-22(25(26(23)28)27(29)31-5)16-15-21-12-7-6-8-13-21/h6-8,10,12-16,18,28H,9,11,17H2,1-5H3/b16-15+,20-14+
InChIKeyJJLSPXNMAPFPJU-CVRJQCRJSA-N
MW420.55 g/mol
LogP6.59
Rot. Bonds9

About methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate

methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate (PubChem CID 71626723) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
PubChem CID71626723
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Namemethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
SMILESCOC(=O)c1c(/C=C/c2ccccc2)cc(OC)c(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C27H32O4/c1-19(2)10-9-11-20(3)14-17-23-24(30-4)18-22(25(26(23)28)27(29)31-5)16-15-21-12-7-6-8-13-21/h6-8,10,12-16,18,28H,9,11,17H2,1-5H3/b16-15+,20-14+
InChIKeyJJLSPXNMAPFPJU-CVRJQCRJSA-N
XLogP6.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 141449050
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate
CID 123638815
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
methyl 4-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl]ethenyl]benzoate
CID 68739020
2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
CID 123789950
methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
CID 71626259
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate
CID 86344234
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate?
The IUPAC name of methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate (CID 71626723) is methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate.
What is the SMILES notation for methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate?
The canonical SMILES for methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate is COC(=O)c1c(/C=C/c2ccccc2)cc(OC)c(C/C=C(\C)CCC=C(C)C)c1O.
What is the InChIKey of methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate?
The InChIKey is JJLSPXNMAPFPJU-CVRJQCRJSA-N. The full InChI is InChI=1S/C27H32O4/c1-19(2)10-9-11-20(3)14-17-23-24(30-4)18-22(25(26(23)28)27(29)31-5)16-15-21-12-7-6-8-13-21/h6-8,10,12-16,18,28H,9,11,17H2,1-5H3/b16-15+,20-14+.
What are the key properties of methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate?
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate has a molecular weight of 420.55 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate is sourced from PubChem (CID 71626723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).