2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H27BO2 — CID 174042193

IUPAC2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1=CC(B2OC(C)(C)C(C)(C)O2)=CC(CC)C1
InChIInChI=1S/C16H27BO2/c1-7-12-9-13(8-2)11-14(10-12)17-18-15(3,4)16(5,6)19-17/h10-12H,7-9H2,1-6H3
InChIKeyKWCZDMNZXDMXAP-UHFFFAOYSA-N
MW262.20 g/mol
LogP4.31
Rot. Bonds3

About 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174042193) has the molecular formula C16H27BO2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174042193
Molecular FormulaC16H27BO2
Molecular Weight262.20 g/mol
Exact Mass262.21
IUPAC Name2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1=CC(B2OC(C)(C)C(C)(C)O2)=CC(CC)C1
InChIInChI=1S/C16H27BO2/c1-7-12-9-13(8-2)11-14(10-12)17-18-15(3,4)16(5,6)19-17/h10-12H,7-9H2,1-6H3
InChIKeyKWCZDMNZXDMXAP-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174042193) is 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC1=CC(B2OC(C)(C)C(C)(C)O2)=CC(CC)C1.
What is the InChIKey of 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KWCZDMNZXDMXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO2/c1-7-12-9-13(8-2)11-14(10-12)17-18-15(3,4)16(5,6)19-17/h10-12H,7-9H2,1-6H3.
What are the key properties of 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 262.20 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174042193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).