(4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane

C26H49BO3 — CID 90856636

IUPAC(4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane
SMILESCC(C)C=CC(C)(C)[C@@]1(C)OB(CCOCC(C)C)O[C@]1(C)C(C)(C)C=CC(C)C
InChIInChI=1S/C26H49BO3/c1-20(2)13-15-23(7,8)25(11)26(12,24(9,10)16-14-21(3)4)30-27(29-25)17-18-28-19-22(5)6/h13-16,20-22H,17-19H2,1-12H3/t25-,26-/m1/s1
InChIKeyHDDFLFNXUDYJNS-CLJLJLNGSA-N
MW420.49 g/mol
LogP7.19
Rot. Bonds11

About (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane

(4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane (PubChem CID 90856636) has the molecular formula C26H49BO3 and a molecular weight of 420.49 g/mol. Its IUPAC name is (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane
PubChem CID90856636
Molecular FormulaC26H49BO3
Molecular Weight420.49 g/mol
Exact Mass420.38
IUPAC Name(4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane
SMILESCC(C)C=CC(C)(C)[C@@]1(C)OB(CCOCC(C)C)O[C@]1(C)C(C)(C)C=CC(C)C
InChIInChI=1S/C26H49BO3/c1-20(2)13-15-23(7,8)25(11)26(12,24(9,10)16-14-21(3)4)30-27(29-25)17-18-28-19-22(5)6/h13-16,20-22H,17-19H2,1-12H3/t25-,26-/m1/s1
InChIKeyHDDFLFNXUDYJNS-CLJLJLNGSA-N
XLogP7.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane
CID 164673329
(4R,5R)-4,5-bis[(E)-2,5-dimethylhex-3-en-2-yl]-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane
CID 69537390
4,5-Bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane
CID 69537393
2-(4,4-bis(Ethoxymethyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90460658
2-[4,4-Bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140813864
2-[4,4-Bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140813880
2-[4-(Methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140813886
2-(4-Ethoxy-4-ethylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142523996
Propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 143731724
Ethane;4,4,5,5-tetramethyl-2-(3,5,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 143731731
2-(4-Tert-butylcyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
CID 145231205
4,4,5,5-tetramethyl-2-[4-[(Z)-3-methyl-1-(2-methylpropoxy)but-1-enyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 145304530

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane (CID 90856636) is (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane is CC(C)C=CC(C)(C)[C@@]1(C)OB(CCOCC(C)C)O[C@]1(C)C(C)(C)C=CC(C)C.
What is the InChIKey of (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane?
The InChIKey is HDDFLFNXUDYJNS-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H49BO3/c1-20(2)13-15-23(7,8)25(11)26(12,24(9,10)16-14-21(3)4)30-27(29-25)17-18-28-19-22(5)6/h13-16,20-22H,17-19H2,1-12H3/t25-,26-/m1/s1.
What are the key properties of (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane?
(4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane has a molecular weight of 420.49 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis(2,5-dimethylhex-3-en-2-yl)-4,5-dimethyl-2-[2-(2-methylpropoxy)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90856636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).