2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H33BO2 — CID 145005978

IUPAC2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC=C1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1
InChIInChI=1S/C20H33BO2/c1-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)21-22-19(2,3)20(4,5)23-21/h6,13,16-17H,7-12,14H2,1-5H3/b15-6-
InChIKeyOHDNRRQEFYOFPQ-UUASQNMZSA-N
MW316.29 g/mol
LogP5.48
Rot. Bonds2

About 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 145005978) has the molecular formula C20H33BO2 and a molecular weight of 316.29 g/mol. Its IUPAC name is 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID145005978
Molecular FormulaC20H33BO2
Molecular Weight316.29 g/mol
Exact Mass316.26
IUPAC Name2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC=C1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1
InChIInChI=1S/C20H33BO2/c1-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)21-22-19(2,3)20(4,5)23-21/h6,13,16-17H,7-12,14H2,1-5H3/b15-6-
InChIKeyOHDNRRQEFYOFPQ-UUASQNMZSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.29
LogP ≤ 55.48
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 145005978) is 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC=C1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1.
What is the InChIKey of 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OHDNRRQEFYOFPQ-UUASQNMZSA-N. The full InChI is InChI=1S/C20H33BO2/c1-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)21-22-19(2,3)20(4,5)23-21/h6,13,16-17H,7-12,14H2,1-5H3/b15-6-.
What are the key properties of 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 316.29 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylidenecyclohexyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 145005978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).