tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane

C23H32Na4O6P2 — CID 25207861

IUPACtetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C/CC(Cc1cccc(CC=C(C)C)c1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H36O6P2.4Na/c1-18(2)8-6-9-20(5)14-15-23(30(24,25)26,31(27,28)29)17-22-11-7-10-21(16-22)13-12-19(3)4;;;;/h7-8,10-12,14,16H,6,9,13,15,17H2,1-5H3,(H2,24,25,26)(H2,27,28,29);;;;/q;4*+1/p-4/b20-14+;;;;
InChIKeyZZRMOZGBQLUTFS-JKPNHNRMSA-J
MW558.41 g/mol
LogP-8.64
Rot. Bonds11

About tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane

tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane (PubChem CID 25207861) has the molecular formula C23H32Na4O6P2 and a molecular weight of 558.41 g/mol. Its IUPAC name is tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Nametetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane
PubChem CID25207861
Molecular FormulaC23H32Na4O6P2
Molecular Weight558.41 g/mol
Exact Mass558.13
IUPAC Nametetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCC/C(C)=C/CC(Cc1cccc(CC=C(C)C)c1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H36O6P2.4Na/c1-18(2)8-6-9-20(5)14-15-23(30(24,25)26,31(27,28)29)17-22-11-7-10-21(16-22)13-12-19(3)4;;;;/h7-8,10-12,14,16H,6,9,13,15,17H2,1-5H3,(H2,24,25,26)(H2,27,28,29);;;;/q;4*+1/p-4/b20-14+;;;;
InChIKeyZZRMOZGBQLUTFS-JKPNHNRMSA-J
XLogP-8.64
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.41
LogP ≤ 5-8.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane (CID 25207861) is tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane is CC(C)=CCC/C(C)=C/CC(Cc1cccc(CC=C(C)C)c1)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane?
The InChIKey is ZZRMOZGBQLUTFS-JKPNHNRMSA-J. The full InChI is InChI=1S/C23H36O6P2.4Na/c1-18(2)8-6-9-20(5)14-15-23(30(24,25)26,31(27,28)29)17-22-11-7-10-21(16-22)13-12-19(3)4;;;;/h7-8,10-12,14,16H,6,9,13,15,17H2,1-5H3,(H2,24,25,26)(H2,27,28,29);;;;/q;4*+1/p-4/b20-14+;;;;.
What are the key properties of tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane?
tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane has a molecular weight of 558.41 g/mol, XLogP of -8.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[(4E)-5,9-dimethyl-1-[3-(3-methylbut-2-enyl)phenyl]-2-phosphonatodeca-4,8-dien-2-yl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 25207861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).