3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C21H25BO3 — CID 170802245

IUPAC3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc3c4c(cccc24)CC3)CO)OC1(C)C
InChIInChI=1S/C21H25BO3/c1-20(2)21(3,4)25-22(24-20)17(13-23)12-16-11-10-15-9-8-14-6-5-7-18(16)19(14)15/h5-7,10-12,23H,8-9,13H2,1-4H3
InChIKeyUNAYWIXVZYYNPP-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.95
Rot. Bonds3

About 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170802245) has the molecular formula C21H25BO3 and a molecular weight of 336.24 g/mol. Its IUPAC name is 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170802245
Molecular FormulaC21H25BO3
Molecular Weight336.24 g/mol
Exact Mass336.19
IUPAC Name3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc3c4c(cccc24)CC3)CO)OC1(C)C
InChIInChI=1S/C21H25BO3/c1-20(2)21(3,4)25-22(24-20)17(13-23)12-16-11-10-15-9-8-14-6-5-7-18(16)19(14)15/h5-7,10-12,23H,8-9,13H2,1-4H3
InChIKeyUNAYWIXVZYYNPP-UHFFFAOYSA-N
XLogP3.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802053
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801602
2-hydroxy-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801306
3-[4-fluoro-2-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801327
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801511
5-bromo-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802379
3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802324
3-(4-aminonaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803727
3-(8-methylquinolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802104
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
3-(2,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801003

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170802245) is 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C)OB(C(=Cc2ccc3c4c(cccc24)CC3)CO)OC1(C)C.
What is the InChIKey of 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is UNAYWIXVZYYNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BO3/c1-20(2)21(3,4)25-22(24-20)17(13-23)12-16-11-10-15-9-8-14-6-5-7-18(16)19(14)15/h5-7,10-12,23H,8-9,13H2,1-4H3.
What are the key properties of 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 336.24 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170802245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).