ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)

C18H30BO3Rb — CID 145271332

IUPACethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)
SMILESC/C=C\C(=C/CC)Oc1ccc(B([O-])OC)cc1.CC.CC.[Rb+]
InChIInChI=1S/C14H18BO3.2C2H6.Rb/c1-4-6-13(7-5-2)18-14-10-8-12(9-11-14)15(16)17-3;2*1-2;/h4,6-11H,5H2,1-3H3;2*1-2H3;/q-1;;;+1/b6-4-,13-7+;;;
InChIKeyPEWLGEVRMHUYBE-CKXAAARKSA-N
MW390.72 g/mol
LogP0.69
Rot. Bonds6

About ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)

ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+) (PubChem CID 145271332) has the molecular formula C18H30BO3Rb and a molecular weight of 390.72 g/mol. Its IUPAC name is ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+).

Molecular Properties

Compound Nameethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)
PubChem CID145271332
Molecular FormulaC18H30BO3Rb
Molecular Weight390.72 g/mol
Exact Mass390.14
IUPAC Nameethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)
SMILESC/C=C\C(=C/CC)Oc1ccc(B([O-])OC)cc1.CC.CC.[Rb+]
InChIInChI=1S/C14H18BO3.2C2H6.Rb/c1-4-6-13(7-5-2)18-14-10-8-12(9-11-14)15(16)17-3;2*1-2;/h4,6-11H,5H2,1-3H3;2*1-2H3;/q-1;;;+1/b6-4-,13-7+;;;
InChIKeyPEWLGEVRMHUYBE-CKXAAARKSA-N
XLogP0.69
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.72
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)?
The IUPAC name of ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+) (CID 145271332) is ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+).
What is the SMILES notation for ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)?
The canonical SMILES for ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+) is C/C=C\C(=C/CC)Oc1ccc(B([O-])OC)cc1.CC.CC.[Rb+].
What is the InChIKey of ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)?
The InChIKey is PEWLGEVRMHUYBE-CKXAAARKSA-N. The full InChI is InChI=1S/C14H18BO3.2C2H6.Rb/c1-4-6-13(7-5-2)18-14-10-8-12(9-11-14)15(16)17-3;2*1-2;/h4,6-11H,5H2,1-3H3;2*1-2H3;/q-1;;;+1/b6-4-,13-7+;;;.
What are the key properties of ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+)?
ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+) has a molecular weight of 390.72 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(2Z,4E)-hepta-2,4-dien-4-yl]oxyphenyl]-methoxyborinate;rubidium(1+) is sourced from PubChem (CID 145271332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).