methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate

C20H28O4 — CID 139589899

IUPACmethyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate
SMILESCOC(=O)CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)cc1O
InChIInChI=1S/C20H28O4/c1-14(6-5-7-15(2)9-11-20(23)24-4)8-10-17-13-18(21)16(3)12-19(17)22/h7-8,12-13,21-22H,5-6,9-11H2,1-4H3/b14-8+,15-7+
InChIKeyXONZEOKWFDBLFK-DRRSQLPWSA-N
MW332.44 g/mol
LogP4.57
Rot. Bonds8

About methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate

methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate (PubChem CID 139589899) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate
PubChem CID139589899
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate
SMILESCOC(=O)CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)cc1O
InChIInChI=1S/C20H28O4/c1-14(6-5-7-15(2)9-11-20(23)24-4)8-10-17-13-18(21)16(3)12-19(17)22/h7-8,12-13,21-22H,5-6,9-11H2,1-4H3/b14-8+,15-7+
InChIKeyXONZEOKWFDBLFK-DRRSQLPWSA-N
XLogP4.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate?
The IUPAC name of methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate (CID 139589899) is methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate.
What is the SMILES notation for methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate?
The canonical SMILES for methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate is COC(=O)CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)cc1O.
What is the InChIKey of methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate?
The InChIKey is XONZEOKWFDBLFK-DRRSQLPWSA-N. The full InChI is InChI=1S/C20H28O4/c1-14(6-5-7-15(2)9-11-20(23)24-4)8-10-17-13-18(21)16(3)12-19(17)22/h7-8,12-13,21-22H,5-6,9-11H2,1-4H3/b14-8+,15-7+.
What are the key properties of methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate?
methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate has a molecular weight of 332.44 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,8E)-10-(2,5-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 139589899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).