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

C40H67NaO13 — CID 161446205

IUPACsodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate
SMILESC.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)OC.COC(=O)C(C)C(=O)OC.COC(=O)OC/C=C/C=C(C)C.[H-].[Na+]
InChIInChI=1S/C13H20O4.C11H18O2.C9H14O3.C6H10O4.CH4.Na.H/c1-7-10(8-9(2)3)13(4,11(14)16-5)12(15)17-6;1-6-10(7-8(2)3)9(4)11(12)13-5;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;6-7,9-10H,1H2,2-5H3;4-6H,7H2,1-3H3;4H,1-3H3;1H4;;/q;;;;;+1;-1/b;;5-4+;;;;/t10-;9?,10-;;;;;/m00...../s1
InChIKeyZWJRPWBFBZMPFL-ZMRQPFSDSA-N
MW778.95 g/mol
LogP4.68
Rot. Bonds14

About sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate (PubChem CID 161446205) has the molecular formula C40H67NaO13 and a molecular weight of 778.95 g/mol. Its IUPAC name is sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate.

Molecular Properties

Compound Namesodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate
PubChem CID161446205
Molecular FormulaC40H67NaO13
Molecular Weight778.95 g/mol
Exact Mass778.45
IUPAC Namesodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate
SMILESC.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)OC.COC(=O)C(C)C(=O)OC.COC(=O)OC/C=C/C=C(C)C.[H-].[Na+]
InChIInChI=1S/C13H20O4.C11H18O2.C9H14O3.C6H10O4.CH4.Na.H/c1-7-10(8-9(2)3)13(4,11(14)16-5)12(15)17-6;1-6-10(7-8(2)3)9(4)11(12)13-5;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;6-7,9-10H,1H2,2-5H3;4-6H,7H2,1-3H3;4H,1-3H3;1H4;;/q;;;;;+1;-1/b;;5-4+;;;;/t10-;9?,10-;;;;;/m00...../s1
InChIKeyZWJRPWBFBZMPFL-ZMRQPFSDSA-N
XLogP4.68
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

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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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate (CID 161446205) is sodium;dimethyl 2-methyl-2-[(3S)-5-methylhexa-1,4-dien-3-yl]propanedioate;dimethyl 2-methylpropanedioate;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate is C.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)OC.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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate?
The InChIKey is ZWJRPWBFBZMPFL-ZMRQPFSDSA-N. The full InChI is InChI=1S/C13H20O4.C11H18O2.C9H14O3.C6H10O4.CH4.Na.H/c1-7-10(8-9(2)3)13(4,11(14)16-5)12(15)17-6;1-6-10(7-8(2)3)9(4)11(12)13-5;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;6-7,9-10H,1H2,2-5H3;4-6H,7H2,1-3H3;4H,1-3H3;1H4;;/q;;;;;+1;-1/b;;5-4+;;;;/t10-;9?,10-;;;;;/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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate has a molecular weight of 778.95 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 13 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;hydride;methane;methyl (3S)-3-ethenyl-2,5-dimethylhex-4-enoate;methyl [(2E)-5-methylhexa-2,4-dienyl] carbonate is sourced from PubChem (CID 161446205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).