3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione

C21H27BO4 — CID 101108078

IUPAC3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione
SMILESCCCCC1=C(B2OC(C)(C)C(C)(C)O2)C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C21H27BO4/c1-7-8-9-15-17(22-25-20(3,4)21(5,6)26-22)19(24)14-11-10-13(2)12-16(14)18(15)23/h10-12H,7-9H2,1-6H3
InChIKeyYEXPASCINRQXJJ-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.49
Rot. Bonds4

About 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione

3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione (PubChem CID 101108078) has the molecular formula C21H27BO4 and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione
PubChem CID101108078
Molecular FormulaC21H27BO4
Molecular Weight354.26 g/mol
Exact Mass354.20
IUPAC Name3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione
SMILESCCCCC1=C(B2OC(C)(C)C(C)(C)O2)C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C21H27BO4/c1-7-8-9-15-17(22-25-20(3,4)21(5,6)26-22)19(24)14-11-10-13(2)12-16(14)18(15)23/h10-12H,7-9H2,1-6H3
InChIKeyYEXPASCINRQXJJ-UHFFFAOYSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione 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

2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
CID 10638224
3-chloro-6-methyl-2-propylnaphthalene-1,4-dione
CID 19872865
2-methyl-7-propylanthracene-9,10-dione
CID 118026365
2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
CID 66728219
4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane
CID 154407123
2,3-dibutylinden-1-one
CID 10657817
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 102101155
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
1,4-dibutyl-2,5-bis[4-(2-ethyl-4-methylphenyl)phenyl]benzene
CID 155761642
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione?
The IUPAC name of 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione (CID 101108078) is 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione.
What is the SMILES notation for 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione?
The canonical SMILES for 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione is CCCCC1=C(B2OC(C)(C)C(C)(C)O2)C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione?
The InChIKey is YEXPASCINRQXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BO4/c1-7-8-9-15-17(22-25-20(3,4)21(5,6)26-22)19(24)14-11-10-13(2)12-16(14)18(15)23/h10-12H,7-9H2,1-6H3.
What are the key properties of 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione?
3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione has a molecular weight of 354.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione is sourced from PubChem (CID 101108078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).