2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H39BO2 — CID 177476081

IUPAC2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C1CCCC(CC23CC4CC(CC(C4)C2)C3)(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C24H39BO2/c1-17-7-6-8-24(12-17,25-26-21(2,3)22(4,5)27-25)16-23-13-18-9-19(14-23)11-20(10-18)15-23/h18-20H,1,6-16H2,2-5H3
InChIKeyREMUUKHCZFKEMV-UHFFFAOYSA-N
MW370.39 g/mol
LogP6.56
Rot. Bonds3

About 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177476081) has the molecular formula C24H39BO2 and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID177476081
Molecular FormulaC24H39BO2
Molecular Weight370.39 g/mol
Exact Mass370.30
IUPAC Name2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C1CCCC(CC23CC4CC(CC(C4)C2)C3)(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C24H39BO2/c1-17-7-6-8-24(12-17,25-26-21(2,3)22(4,5)27-25)16-23-13-18-9-19(14-23)11-20(10-18)15-23/h18-20H,1,6-16H2,2-5H3
InChIKeyREMUUKHCZFKEMV-UHFFFAOYSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-Difluoro-2-(1-adamantyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)-1-propene
CID 132571065
2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164673330
2-[2-(1-Adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110325
2-[2-(1-Adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113335
2-[2-(2-Adamantylidene)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132520609
2-[(Adamantan-2-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133621896

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177476081) is 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C1CCCC(CC23CC4CC(CC(C4)C2)C3)(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is REMUUKHCZFKEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BO2/c1-17-7-6-8-24(12-17,25-26-21(2,3)22(4,5)27-25)16-23-13-18-9-19(14-23)11-20(10-18)15-23/h18-20H,1,6-16H2,2-5H3.
What are the key properties of 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 370.39 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177476081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).