dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate

C50H78O4 — CID 11308667

About dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate

dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate (PubChem CID 11308667) has the molecular formula C50H78O4 and a molecular weight of 743.17 g/mol. Its IUPAC name is dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate
• PubChem CID: 11308667
• Molecular Formula: C50H78O4
• Molecular Weight: 743.17 g/mol
• Exact Mass: 742.59
• IUPAC Name: dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate
• SMILES: COC(=O)C(=C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC
• InChI: InChI=1S/C50H78O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-48(49(51)53-11)50(52)54-12/h21,23,25,27,29,31,33,35,37-38H,13-20,22,24,26,28,30,32,34,36H2,1-12H3/b40-23+,41-25+,42-27-,43-29-,44-31-,45-33-,46-35-,47-37-
• InChIKey: RUCIGYCUSDZHER-MUTUIMEGSA-N
• XLogP: 15.04
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.17
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate?

The IUPAC name of dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate (CID 11308667) is dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate.

What is the SMILES notation for dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate?

The canonical SMILES for dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate is COC(=O)C(=C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC.

What is the InChIKey of dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate?

The InChIKey is RUCIGYCUSDZHER-MUTUIMEGSA-N. The full InChI is InChI=1S/C50H78O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-48(49(51)53-11)50(52)54-12/h21,23,25,27,29,31,33,35,37-38H,13-20,22,24,26,28,30,32,34,36H2,1-12H3/b40-23+,41-25+,42-27-,43-29-,44-31-,45-33-,46-35-,47-37-.

What are the key properties of dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate?

dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate has a molecular weight of 743.17 g/mol, XLogP of 15.04, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate is sourced from PubChem (CID 11308667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).