4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane

C22H33BO2 — CID 145174321

IUPAC4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane
SMILESC=C/C=C(\C=C/C)C(/C=C(C)C)=C/C(=C\C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H33BO2/c1-10-13-18(14-11-2)19(15-17(4)5)16-20(12-3)23-24-21(6,7)22(8,9)25-23/h10-16H,1H2,2-9H3/b14-11-,18-13+,19-16+,20-12+
InChIKeyMJGOETJENDGBRV-ZCBKDQSWSA-N
MW340.32 g/mol
LogP6.15
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane (PubChem CID 145174321) has the molecular formula C22H33BO2 and a molecular weight of 340.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane
PubChem CID145174321
Molecular FormulaC22H33BO2
Molecular Weight340.32 g/mol
Exact Mass340.26
IUPAC Name4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane
SMILESC=C/C=C(\C=C/C)C(/C=C(C)C)=C/C(=C\C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H33BO2/c1-10-13-18(14-11-2)19(15-17(4)5)16-20(12-3)23-24-21(6,7)22(8,9)25-23/h10-16H,1H2,2-9H3/b14-11-,18-13+,19-16+,20-12+
InChIKeyMJGOETJENDGBRV-ZCBKDQSWSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane (CID 145174321) is 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane is C=C/C=C(\C=C/C)C(/C=C(C)C)=C/C(=C\C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane?
The InChIKey is MJGOETJENDGBRV-ZCBKDQSWSA-N. The full InChI is InChI=1S/C22H33BO2/c1-10-13-18(14-11-2)19(15-17(4)5)16-20(12-3)23-24-21(6,7)22(8,9)25-23/h10-16H,1H2,2-9H3/b14-11-,18-13+,19-16+,20-12+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane has a molecular weight of 340.32 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(2Z,4E,6E)-5-(2-methylprop-1-enyl)-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 145174321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).