8-bromo-2-methyl-2-phenyloctane-1,1-diol

C15H23BrO2 — CID 54137380

IUPAC8-bromo-2-methyl-2-phenyloctane-1,1-diol
SMILESCC(CCCCCCBr)(c1ccccc1)C(O)O
InChIInChI=1S/C15H23BrO2/c1-15(14(17)18,11-7-2-3-8-12-16)13-9-5-4-6-10-13/h4-6,9-10,14,17-18H,2-3,7-8,11-12H2,1H3
InChIKeyNYQXZENXVUZCPJ-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.60
Rot. Bonds8

About 8-bromo-2-methyl-2-phenyloctane-1,1-diol

8-bromo-2-methyl-2-phenyloctane-1,1-diol (PubChem CID 54137380) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 8-bromo-2-methyl-2-phenyloctane-1,1-diol.

Molecular Properties

Compound Name8-bromo-2-methyl-2-phenyloctane-1,1-diol
PubChem CID54137380
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name8-bromo-2-methyl-2-phenyloctane-1,1-diol
SMILESCC(CCCCCCBr)(c1ccccc1)C(O)O
InChIInChI=1S/C15H23BrO2/c1-15(14(17)18,11-7-2-3-8-12-16)13-9-5-4-6-10-13/h4-6,9-10,14,17-18H,2-3,7-8,11-12H2,1H3
InChIKeyNYQXZENXVUZCPJ-UHFFFAOYSA-N
XLogP3.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498
(9-bromo-2-methylnonan-2-yl)-hydroxy-diphenylsilane
CID 90132778
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027
5-bromo-N-(2-methyl-2-phenylpropyl)pentanamide
CID 107909678
6-phenylheptane-1,6-diol
CID 11310303
3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
N-(4-bromobutyl)-2-methyl-2-phenylpropanamide
CID 106845643
5-bromo-1-phenylpentan-1-ol
CID 121216668
(5-bromo-2,3,3-trimethylpentan-2-yl)benzene
CID 143216598
(5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane
CID 143216597
9-bromo-2-methylnonan-2-ol
CID 139625731

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methyl-2-phenyloctane-1,1-diol?
The IUPAC name of 8-bromo-2-methyl-2-phenyloctane-1,1-diol (CID 54137380) is 8-bromo-2-methyl-2-phenyloctane-1,1-diol.
What is the SMILES notation for 8-bromo-2-methyl-2-phenyloctane-1,1-diol?
The canonical SMILES for 8-bromo-2-methyl-2-phenyloctane-1,1-diol is CC(CCCCCCBr)(c1ccccc1)C(O)O.
What is the InChIKey of 8-bromo-2-methyl-2-phenyloctane-1,1-diol?
The InChIKey is NYQXZENXVUZCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-15(14(17)18,11-7-2-3-8-12-16)13-9-5-4-6-10-13/h4-6,9-10,14,17-18H,2-3,7-8,11-12H2,1H3.
What are the key properties of 8-bromo-2-methyl-2-phenyloctane-1,1-diol?
8-bromo-2-methyl-2-phenyloctane-1,1-diol has a molecular weight of 315.25 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methyl-2-phenyloctane-1,1-diol is sourced from PubChem (CID 54137380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).