dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate

C13H20O4 — CID 134980706

IUPACdimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate
SMILESCOC(=O)C(C)(C/C=C/C=C(C)C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-10(2)8-6-7-9-13(3,11(14)16-4)12(15)17-5/h6-8H,9H2,1-5H3/b7-6+
InChIKeyVMKIIBZPNIUMCX-VOTSOKGWSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds5

About dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate

dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate (PubChem CID 134980706) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate
PubChem CID134980706
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate
SMILESCOC(=O)C(C)(C/C=C/C=C(C)C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-10(2)8-6-7-9-13(3,11(14)16-4)12(15)17-5/h6-8H,9H2,1-5H3/b7-6+
InChIKeyVMKIIBZPNIUMCX-VOTSOKGWSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate (CID 134980706) is dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate is COC(=O)C(C)(C/C=C/C=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate?
The InChIKey is VMKIIBZPNIUMCX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(2)8-6-7-9-13(3,11(14)16-4)12(15)17-5/h6-8H,9H2,1-5H3/b7-6+.
What are the key properties of dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate?
dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate is sourced from PubChem (CID 134980706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).