methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate

C20H30O6 — CID 123895917

IUPACmethyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C/c1c(C)c(O)c(OC)c(OC)c1O
InChIInChI=1S/C20H30O6/c1-14-15(18(23)20(26-4)19(25-3)17(14)22)12-10-8-6-5-7-9-11-13-16(21)24-2/h10,12,22-23H,5-9,11,13H2,1-4H3/b12-10+
InChIKeyACCDKBLRCABTST-ZRDIBKRKSA-N
MW366.45 g/mol
LogP4.34
Rot. Bonds11

About methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate

methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate (PubChem CID 123895917) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate
PubChem CID123895917
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namemethyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C/c1c(C)c(O)c(OC)c(OC)c1O
InChIInChI=1S/C20H30O6/c1-14-15(18(23)20(26-4)19(25-3)17(14)22)12-10-8-6-5-7-9-11-13-16(21)24-2/h10,12,22-23H,5-9,11,13H2,1-4H3/b12-10+
InChIKeyACCDKBLRCABTST-ZRDIBKRKSA-N
XLogP4.34
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 123576277
2-[(E)-10-hydroxydodec-1-en-11-ynyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 123327838
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
methyl (E)-9-(furan-2-yl)non-8-enoate
CID 11322314
methyl (E)-11-iodoundec-10-enoate
CID 12653836
methyl (E)-19-iodononadec-18-enoate
CID 13463205
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
dimethyl (E)-hexacos-3-enedioate
CID 118195406
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
methyl (E)-hexadec-11-enoate
CID 5364696

Frequently Asked Questions

What is the IUPAC name of methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate?
The IUPAC name of methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate (CID 123895917) is methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate.
What is the SMILES notation for methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate?
The canonical SMILES for methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate is COC(=O)CCCCCCC/C=C/c1c(C)c(O)c(OC)c(OC)c1O.
What is the InChIKey of methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate?
The InChIKey is ACCDKBLRCABTST-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H30O6/c1-14-15(18(23)20(26-4)19(25-3)17(14)22)12-10-8-6-5-7-9-11-13-16(21)24-2/h10,12,22-23H,5-9,11,13H2,1-4H3/b12-10+.
What are the key properties of methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate?
methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate has a molecular weight of 366.45 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)dec-9-enoate is sourced from PubChem (CID 123895917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).