sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate

C38H61NaO13 — CID 160593108

About sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate

sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate (PubChem CID 160593108) has the molecular formula C38H61NaO13 and a molecular weight of 748.88 g/mol. Its IUPAC name is sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate.

Molecular Properties

• Compound Name: sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate
• PubChem CID: 160593108
• Molecular Formula: C38H61NaO13
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.40
• IUPAC Name: sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate
• SMILES: C=C[C@@H](C=C(C)C)C(C)(C(=O)OC)C(=O)OC.C=C[C@@H](C=C(C)C)C(C)C(=O)O.COC(=O)C(C)C(=O)OC.COC(=O)OC/C=C/C=C(C)C.[H-].[Na+]
• InChI: InChI=1S/C13H20O4.C10H16O2.C9H14O3.C6H10O4.Na.H/c1-7-10(8-9(2)3)13(4,11(14)16-5)12(15)17-6;1-5-9(6-7(2)3)8(4)10(11)12;1-8(2)6-4-5-7-12-9(10)11-3;1-4(5(7)9-2)6(8)10-3;;/h7-8,10H,1H2,2-6H3;5-6,8-9H,1H2,2-4H3,(H,11,12);4-6H,7H2,1-3H3;4H,1-3H3;;/q;;;;+1;-1/b;;5-4+;;;/t10-;8?,9-;;;;/m00..../s1
• InChIKey: FPIDCVKYTIIQDL-CRNSRCEGSA-N
• XLogP: 3.96
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate?

The IUPAC name of sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate (CID 160593108) is sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate.

What is the SMILES notation for sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate?

The canonical SMILES for sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate is C=C[C@@H](C=C(C)C)C(C)(C(=O)OC)C(=O)OC.C=C[C@@H](C=C(C)C)C(C)C(=O)O.COC(=O)C(C)C(=O)OC.COC(=O)OC/C=C/C=C(C)C.[H-].[Na+].

What is the InChIKey of sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate?

The InChIKey is FPIDCVKYTIIQDL-CRNSRCEGSA-N. The full InChI is InChI=1S/C13H20O4.C10H16O2.C9H14O3.C6H10O4.Na.H/c1-7-10(8-9(2)3)13(4,11(14)16-5)12(15)17-6;1-5-9(6-7(2)3)8(4)10(11)12;1-8(2)6-4-5-7-12-9(10)11-3;1-4(5(7)9-2)6(8)10-3;;/h7-8,10H,1H2,2-6H3;5-6,8-9H,1H2,2-4H3,(H,11,12);4-6H,7H2,1-3H3;4H,1-3H3;;/q;;;;+1;-1/b;;5-4+;;;/t10-;8?,9-;;;;/m00..../s1.

What are the key properties of sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate?

sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate has a molecular weight of 748.88 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;(3S)-3-ethenyl-2,5-dimethylhex-4-enoic acid;hydride;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate is sourced from PubChem (CID 160593108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).