sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate

C42H53NaO11 — CID 161494847

IUPACsodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate
SMILESC/C=C/C=C/CC(C(=O)OC)C(=O)OC.C=CC(c1ccccc1)C(C/C=C/C=C/C)(C(=O)OC)C(=O)OC.COC(=O)OC/C=C/c1ccccc1.[H-].[Na+]
InChIInChI=1S/C20H24O4.C11H16O4.C11H12O3.Na.H/c1-5-7-8-12-15-20(18(21)23-3,19(22)24-4)17(6-2)16-13-10-9-11-14-16;1-4-5-6-7-8-9(10(12)14-2)11(13)15-3;1-13-11(12)14-9-5-8-10-6-3-2-4-7-10;;/h5-14,17H,2,15H2,1,3-4H3;4-7,9H,8H2,1-3H3;2-8H,9H2,1H3;;/q;;;+1;-1/b7-5+,12-8+;5-4+,7-6+;8-5+;;
InChIKeyINDVFFYIMQYHBV-JHIZSKROSA-N
MW756.87 g/mol
LogP4.88
Rot. Bonds16

About sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate

sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate (PubChem CID 161494847) has the molecular formula C42H53NaO11 and a molecular weight of 756.87 g/mol. Its IUPAC name is sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate.

Molecular Properties

Compound Namesodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate
PubChem CID161494847
Molecular FormulaC42H53NaO11
Molecular Weight756.87 g/mol
Exact Mass756.35
IUPAC Namesodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate
SMILESC/C=C/C=C/CC(C(=O)OC)C(=O)OC.C=CC(c1ccccc1)C(C/C=C/C=C/C)(C(=O)OC)C(=O)OC.COC(=O)OC/C=C/c1ccccc1.[H-].[Na+]
InChIInChI=1S/C20H24O4.C11H16O4.C11H12O3.Na.H/c1-5-7-8-12-15-20(18(21)23-3,19(22)24-4)17(6-2)16-13-10-9-11-14-16;1-4-5-6-7-8-9(10(12)14-2)11(13)15-3;1-13-11(12)14-9-5-8-10-6-3-2-4-7-10;;/h5-14,17H,2,15H2,1,3-4H3;4-7,9H,8H2,1-3H3;2-8H,9H2,1H3;;/q;;;+1;-1/b7-5+,12-8+;5-4+,7-6+;8-5+;;
InChIKeyINDVFFYIMQYHBV-JHIZSKROSA-N
XLogP4.88
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 54.88
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 sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate with MolForge

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Related Compounds

3-[(2E,4E)-hexa-2,4-dienyl]-3-(1-phenylprop-2-enyl)pentane-2,4-dione
CID 20732857
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 102049084
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
CID 122378801
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate
CID 101464221
methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
CID 102485745
dimethyl 2-[(Z)-3-(4-methoxyphenyl)prop-2-enyl]propanedioate
CID 102494225
tert-butyl [(Z,4R)-4-hydroxy-4-phenylbut-2-enyl] carbonate
CID 11369081
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate
CID 102172798

Frequently Asked Questions

What is the IUPAC name of sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate?
The IUPAC name of sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate (CID 161494847) is sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate.
What is the SMILES notation for sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate?
The canonical SMILES for sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate is C/C=C/C=C/CC(C(=O)OC)C(=O)OC.C=CC(c1ccccc1)C(C/C=C/C=C/C)(C(=O)OC)C(=O)OC.COC(=O)OC/C=C/c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate?
The InChIKey is INDVFFYIMQYHBV-JHIZSKROSA-N. The full InChI is InChI=1S/C20H24O4.C11H16O4.C11H12O3.Na.H/c1-5-7-8-12-15-20(18(21)23-3,19(22)24-4)17(6-2)16-13-10-9-11-14-16;1-4-5-6-7-8-9(10(12)14-2)11(13)15-3;1-13-11(12)14-9-5-8-10-6-3-2-4-7-10;;/h5-14,17H,2,15H2,1,3-4H3;4-7,9H,8H2,1-3H3;2-8H,9H2,1H3;;/q;;;+1;-1/b7-5+,12-8+;5-4+,7-6+;8-5+;;.
What are the key properties of sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate?
sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate has a molecular weight of 756.87 g/mol, XLogP of 4.88, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate is sourced from PubChem (CID 161494847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).