ethane;(4-methylphenyl)boronic acid;1,4-xylene

C19H31BO2 — CID 160827114

IUPACethane;(4-methylphenyl)boronic acid;1,4-xylene
SMILESCC.CC.Cc1ccc(B(O)O)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C7H9BO2.2C2H6/c1-7-3-5-8(2)6-4-7;1-6-2-4-7(5-3-6)8(9)10;2*1-2/h3-6H,1-2H3;2-5,9-10H,1H3;2*1-2H3
InChIKeySGIBONRKFNORPO-UHFFFAOYSA-N
MW302.27 g/mol
LogP4.03
Rot. Bonds1

About ethane;(4-methylphenyl)boronic acid;1,4-xylene

ethane;(4-methylphenyl)boronic acid;1,4-xylene (PubChem CID 160827114) has the molecular formula C19H31BO2 and a molecular weight of 302.27 g/mol. Its IUPAC name is ethane;(4-methylphenyl)boronic acid;1,4-xylene.

Molecular Properties

Compound Nameethane;(4-methylphenyl)boronic acid;1,4-xylene
PubChem CID160827114
Molecular FormulaC19H31BO2
Molecular Weight302.27 g/mol
Exact Mass302.24
IUPAC Nameethane;(4-methylphenyl)boronic acid;1,4-xylene
SMILESCC.CC.Cc1ccc(B(O)O)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C7H9BO2.2C2H6/c1-7-3-5-8(2)6-4-7;1-6-2-4-7(5-3-6)8(9)10;2*1-2/h3-6H,1-2H3;2-5,9-10H,1H3;2*1-2H3
InChIKeySGIBONRKFNORPO-UHFFFAOYSA-N
XLogP4.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)boronic acid;sulfur monoxide
CID 177162052
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
bis(4-methylphenyl)borinic acid;methane
CID 158859792
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
2-methylfuran;(4-methylphenyl)boronic acid
CID 159728108
[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid
CID 141350757
[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid
CID 67360340
(4-methylphenyl)boronic acid;1H-pyrazole
CID 154809862
ethane;methanol;1,4-xylene
CID 171074418
ethane;phenylboronic acid
CID 54560949
(6-methylnaphthalen-2-yl)boronic acid
CID 55276688
hydroperoxy-(4-methylphenyl)borinic acid
CID 20750205

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylphenyl)boronic acid;1,4-xylene?
The IUPAC name of ethane;(4-methylphenyl)boronic acid;1,4-xylene (CID 160827114) is ethane;(4-methylphenyl)boronic acid;1,4-xylene.
What is the SMILES notation for ethane;(4-methylphenyl)boronic acid;1,4-xylene?
The canonical SMILES for ethane;(4-methylphenyl)boronic acid;1,4-xylene is CC.CC.Cc1ccc(B(O)O)cc1.Cc1ccc(C)cc1.
What is the InChIKey of ethane;(4-methylphenyl)boronic acid;1,4-xylene?
The InChIKey is SGIBONRKFNORPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H9BO2.2C2H6/c1-7-3-5-8(2)6-4-7;1-6-2-4-7(5-3-6)8(9)10;2*1-2/h3-6H,1-2H3;2-5,9-10H,1H3;2*1-2H3.
What are the key properties of ethane;(4-methylphenyl)boronic acid;1,4-xylene?
ethane;(4-methylphenyl)boronic acid;1,4-xylene has a molecular weight of 302.27 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylphenyl)boronic acid;1,4-xylene is sourced from PubChem (CID 160827114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).