dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate

C36H50O11 — CID 159116234

IUPACdimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate
SMILESC/C=C/C=C/C=C/CC(C(=O)OC)C(=O)OC.C/C=C/C=C/C=C/COC(=O)OC.C=CC(/C=C/C=C/C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/2C13H18O4.C10H14O3/c1-5-7-8-9-10(6-2)11(12(14)16-3)13(15)17-4;1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3;1-3-4-5-6-7-8-9-13-10(11)12-2/h5-11H,2H2,1,3-4H3;4-9,11H,10H2,1-3H3;3-8H,9H2,1-2H3/b7-5+,9-8+;5-4+,7-6+,9-8+;4-3+,6-5+,8-7+
InChIKeyKFCVAXYGNIWTKM-ZDBUEBJXSA-N
MW658.79 g/mol
LogP6.37
Rot. Bonds16

About dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate

dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate (PubChem CID 159116234) has the molecular formula C36H50O11 and a molecular weight of 658.79 g/mol. Its IUPAC name is dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate.

Molecular Properties

Compound Namedimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate
PubChem CID159116234
Molecular FormulaC36H50O11
Molecular Weight658.79 g/mol
Exact Mass658.34
IUPAC Namedimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate
SMILESC/C=C/C=C/C=C/CC(C(=O)OC)C(=O)OC.C/C=C/C=C/C=C/COC(=O)OC.C=CC(/C=C/C=C/C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/2C13H18O4.C10H14O3/c1-5-7-8-9-10(6-2)11(12(14)16-3)13(15)17-4;1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3;1-3-4-5-6-7-8-9-13-10(11)12-2/h5-11H,2H2,1,3-4H3;4-9,11H,10H2,1-3H3;3-8H,9H2,1-2H3/b7-5+,9-8+;5-4+,7-6+,9-8+;4-3+,6-5+,8-7+
InChIKeyKFCVAXYGNIWTKM-ZDBUEBJXSA-N
XLogP6.37
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate?
The IUPAC name of dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate (CID 159116234) is dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate.
What is the SMILES notation for dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate?
The canonical SMILES for dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate is C/C=C/C=C/C=C/CC(C(=O)OC)C(=O)OC.C/C=C/C=C/C=C/COC(=O)OC.C=CC(/C=C/C=C/C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate?
The InChIKey is KFCVAXYGNIWTKM-ZDBUEBJXSA-N. The full InChI is InChI=1S/2C13H18O4.C10H14O3/c1-5-7-8-9-10(6-2)11(12(14)16-3)13(15)17-4;1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3;1-3-4-5-6-7-8-9-13-10(11)12-2/h5-11H,2H2,1,3-4H3;4-9,11H,10H2,1-3H3;3-8H,9H2,1-2H3/b7-5+,9-8+;5-4+,7-6+,9-8+;4-3+,6-5+,8-7+.
What are the key properties of dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate?
dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate has a molecular weight of 658.79 g/mol, XLogP of 6.37, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,4E,6E)-octa-2,4,6-trienyl]propanedioate;dimethyl 2-[(4E,6E)-octa-1,4,6-trien-3-yl]propanedioate;methyl [(2E,4E,6E)-octa-2,4,6-trienyl] carbonate is sourced from PubChem (CID 159116234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).