(2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one

C26H30O6 — CID 157192811

IUPAC(2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(CO)cc3OC)C2=O)c(OC)cc1C
InChIInChI=1S/C26H30O6/c1-16-9-23(30-3)19(12-22(16)29-2)10-17-7-6-8-18(26(17)28)11-20-13-25(32-5)21(15-27)14-24(20)31-4/h9-14,27H,6-8,15H2,1-5H3/b17-10+,18-11+
InChIKeyNIOPZLDIBSIYQU-ODPUSEOTSA-N
MW438.52 g/mol
LogP4.74
Rot. Bonds7

About (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one

(2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one (PubChem CID 157192811) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one
PubChem CID157192811
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name(2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(CO)cc3OC)C2=O)c(OC)cc1C
InChIInChI=1S/C26H30O6/c1-16-9-23(30-3)19(12-22(16)29-2)10-17-7-6-8-18(26(17)28)11-20-13-25(32-5)21(15-27)14-24(20)31-4/h9-14,27H,6-8,15H2,1-5H3/b17-10+,18-11+
InChIKeyNIOPZLDIBSIYQU-ODPUSEOTSA-N
XLogP4.74
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one (CID 157192811) is (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(CO)cc3OC)C2=O)c(OC)cc1C.
What is the InChIKey of (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one?
The InChIKey is NIOPZLDIBSIYQU-ODPUSEOTSA-N. The full InChI is InChI=1S/C26H30O6/c1-16-9-23(30-3)19(12-22(16)29-2)10-17-7-6-8-18(26(17)28)11-20-13-25(32-5)21(15-27)14-24(20)31-4/h9-14,27H,6-8,15H2,1-5H3/b17-10+,18-11+.
What are the key properties of (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one has a molecular weight of 438.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(2,5-dimethoxy-4-methylphenyl)methylidene]-6-[[4-(hydroxymethyl)-2,5-dimethoxyphenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 157192811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).