CID 158661910

C14H21B2BrO — CID 158661910

IUPAC—
SMILESCC(C)(C)c1cc(Br)c(O)c(C(C)(C)C)c1.[B][B]
InChIInChI=1S/C14H21BrO.B2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2/h7-8,16H,1-6H3;
InChIKeyCEJVDUOZPGQFBF-UHFFFAOYSA-N
MW306.85 g/mol
LogP3.99
Rot. Bonds

About CID 158661910

CID 158661910 (PubChem CID 158661910) has the molecular formula C14H21B2BrO and a molecular weight of 306.85 g/mol.

Molecular Properties

Compound NameCID 158661910
PubChem CID158661910
Molecular FormulaC14H21B2BrO
Molecular Weight306.85 g/mol
Exact Mass306.10
IUPAC Name—
SMILESCC(C)(C)c1cc(Br)c(O)c(C(C)(C)C)c1.[B][B]
InChIInChI=1S/C14H21BrO.B2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2/h7-8,16H,1-6H3;
InChIKeyCEJVDUOZPGQFBF-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.85
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-(aminomethyl)-4,6-ditert-butylphenol
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2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
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Frequently Asked Questions

What is the IUPAC name of CID 158661910?
The IUPAC name of CID 158661910 (CID 158661910) is not available.
What is the SMILES notation for CID 158661910?
The canonical SMILES for CID 158661910 is CC(C)(C)c1cc(Br)c(O)c(C(C)(C)C)c1.[B][B].
What is the InChIKey of CID 158661910?
The InChIKey is CEJVDUOZPGQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO.B2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2/h7-8,16H,1-6H3;.
What are the key properties of CID 158661910?
CID 158661910 has a molecular weight of 306.85 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158661910 is sourced from PubChem (CID 158661910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).