dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate

C21H26O7 — CID 11176775

IUPACdimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate
SMILESC=C1CCCC(C(=O)OC)(C(=O)OC)/C1=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26O7/c1-13-8-7-9-21(19(22)27-5,20(23)28-6)15(13)10-14-11-16(24-2)18(26-4)17(12-14)25-3/h10-12H,1,7-9H2,2-6H3/b15-10+
InChIKeyUGLUVZIXNOGVMO-XNTDXEJSSA-N
MW390.43 g/mol
LogP3.17
Rot. Bonds6

About dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate

dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate (PubChem CID 11176775) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate
PubChem CID11176775
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namedimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate
SMILESC=C1CCCC(C(=O)OC)(C(=O)OC)/C1=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26O7/c1-13-8-7-9-21(19(22)27-5,20(23)28-6)15(13)10-14-11-16(24-2)18(26-4)17(12-14)25-3/h10-12H,1,7-9H2,2-6H3/b15-10+
InChIKeyUGLUVZIXNOGVMO-XNTDXEJSSA-N
XLogP3.17
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate (CID 11176775) is dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate is C=C1CCCC(C(=O)OC)(C(=O)OC)/C1=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate?
The InChIKey is UGLUVZIXNOGVMO-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H26O7/c1-13-8-7-9-21(19(22)27-5,20(23)28-6)15(13)10-14-11-16(24-2)18(26-4)17(12-14)25-3/h10-12H,1,7-9H2,2-6H3/b15-10+.
What are the key properties of dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate?
dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate has a molecular weight of 390.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 11176775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).