CID 123854739

C18H31B2O4 — CID 123854739

IUPAC—
SMILESCC(C)C(C)(C)OB(O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C18H31B2O4/c1-13(2)16(3,4)24-20(22)15-11-9-14(10-12-15)19-23-18(7,8)17(5,6)21/h9-13,21-22H,1-8H3
InChIKeyDFHPAXYUQJYFMK-UHFFFAOYSA-N
MW333.07 g/mol
LogP1.64
Rot. Bonds8

About CID 123854739

CID 123854739 (PubChem CID 123854739) has the molecular formula C18H31B2O4 and a molecular weight of 333.07 g/mol.

Molecular Properties

Compound NameCID 123854739
PubChem CID123854739
Molecular FormulaC18H31B2O4
Molecular Weight333.07 g/mol
Exact Mass333.24
IUPAC Name—
SMILESCC(C)C(C)(C)OB(O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C18H31B2O4/c1-13(2)16(3,4)24-20(22)15-11-9-14(10-12-15)19-23-18(7,8)17(5,6)21/h9-13,21-22H,1-8H3
InChIKeyDFHPAXYUQJYFMK-UHFFFAOYSA-N
XLogP1.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.07
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenylboronic acid pinacol ester
CID 570673
2,2'-(1,2-Phenylene)bis[4,4,5,5-tetramethyl-1,3,2-dioxaborolane]
CID 21923918
4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 43811069
2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 10592495
3-[(4-Ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
CID 90671200
(3-Hydroxy-2,3-dimethylbutan-2-yl)oxy-phenylborinic acid
CID 53796090
4,4,5,5-Tetramethyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3,2-dioxaborolane
CID 89868464
2-(Phenyl-4-D)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138376291
(2,6-Difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844532
(2,4-Difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 67168135
(3-Hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid
CID 67240811
(3,4-Difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90008254

Frequently Asked Questions

What is the IUPAC name of CID 123854739?
The IUPAC name of CID 123854739 (CID 123854739) is not available.
What is the SMILES notation for CID 123854739?
The canonical SMILES for CID 123854739 is CC(C)C(C)(C)OB(O)c1ccc([B]OC(C)(C)C(C)(C)O)cc1.
What is the InChIKey of CID 123854739?
The InChIKey is DFHPAXYUQJYFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31B2O4/c1-13(2)16(3,4)24-20(22)15-11-9-14(10-12-15)19-23-18(7,8)17(5,6)21/h9-13,21-22H,1-8H3.
What are the key properties of CID 123854739?
CID 123854739 has a molecular weight of 333.07 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123854739 is sourced from PubChem (CID 123854739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).