4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane

C20H31BO2 — CID 91036906

IUPAC4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane
SMILESCCCC1(C2=CC=C(B3OC(C)(C)C(C)(C)O3)CC=C2)CCC1
InChIInChI=1S/C20H31BO2/c1-6-13-20(14-8-15-20)16-9-7-10-17(12-11-16)21-22-18(2,3)19(4,5)23-21/h7,9,11-12H,6,8,10,13-15H2,1-5H3
InChIKeyIALUSABPXHHCGR-UHFFFAOYSA-N
MW314.28 g/mol
LogP5.40
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane (PubChem CID 91036906) has the molecular formula C20H31BO2 and a molecular weight of 314.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane
PubChem CID91036906
Molecular FormulaC20H31BO2
Molecular Weight314.28 g/mol
Exact Mass314.24
IUPAC Name4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane
SMILESCCCC1(C2=CC=C(B3OC(C)(C)C(C)(C)O3)CC=C2)CCC1
InChIInChI=1S/C20H31BO2/c1-6-13-20(14-8-15-20)16-9-7-10-17(12-11-16)21-22-18(2,3)19(4,5)23-21/h7,9,11-12H,6,8,10,13-15H2,1-5H3
InChIKeyIALUSABPXHHCGR-UHFFFAOYSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.28
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-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

(E)-4,4,5,5-tetramethyl-2-(3-(oct-1-en-1-yl)bicyclo[1.1.1]pentan-1-yl)-1,3,2-dioxaborolane
CID 164510841
4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane
CID 102442726
4,4,5,5-Tetramethyl-2-(spiro[3.5]non-6-en-7-yl)-1,3,2-dioxaborolane
CID 59771252
2-[1-(6-Tert-butyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144953354
2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163864627
2-[(Z,4E)-4-[(5E)-5-[(Z)-but-2-enylidene]-3,3-dimethyl-2,4-dimethylidenecyclopentylidene]but-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173709362
2-[(1Z,3Z,5R)-5-ethyl-7-methylcycloocta-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173823633
2-[(1E,5Z)-6-[(1S,2R,3E)-2-ethyl-3-[(3Z)-hexa-3,5-dienylidene]cyclobutyl]-3-(2-methylpropyl)hexa-1,5-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173990889
2-(3,5-Diethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174042193
2-(6-Tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175732025
4,4,5,5-Tetramethyl-2-spiro[3.5]non-8-en-8-yl-1,3,2-dioxaborolane
CID 176352936
2-[2-[(2Z)-2-ethenylpenta-2,4-dienyl]-3-methylcyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176660031

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane (CID 91036906) is 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane is CCCC1(C2=CC=C(B3OC(C)(C)C(C)(C)O3)CC=C2)CCC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane?
The InChIKey is IALUSABPXHHCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO2/c1-6-13-20(14-8-15-20)16-9-7-10-17(12-11-16)21-22-18(2,3)19(4,5)23-21/h7,9,11-12H,6,8,10,13-15H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane has a molecular weight of 314.28 g/mol, XLogP of 5.40, 4 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-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 91036906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).