2-(12-bromododecoxy)phenolate

C18H28BrO2- — CID 100985247

IUPAC2-(12-bromododecoxy)phenolate
SMILES[O-]c1ccccc1OCCCCCCCCCCCCBr
InChIInChI=1S/C18H29BrO2/c19-15-11-7-5-3-1-2-4-6-8-12-16-21-18-14-10-9-13-17(18)20/h9-10,13-14,20H,1-8,11-12,15-16H2/p-1
InChIKeyDDKAWGFVSAWRSG-UHFFFAOYSA-M
MW356.32 g/mol
LogP5.43
Rot. Bonds13

About 2-(12-bromododecoxy)phenolate

2-(12-bromododecoxy)phenolate (PubChem CID 100985247) has the molecular formula C18H28BrO2- and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-(12-bromododecoxy)phenolate.

Molecular Properties

Compound Name2-(12-bromododecoxy)phenolate
PubChem CID100985247
Molecular FormulaC18H28BrO2-
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC Name2-(12-bromododecoxy)phenolate
SMILES[O-]c1ccccc1OCCCCCCCCCCCCBr
InChIInChI=1S/C18H29BrO2/c19-15-11-7-5-3-1-2-4-6-8-12-16-21-18-14-10-9-13-17(18)20/h9-10,13-14,20H,1-8,11-12,15-16H2/p-1
InChIKeyDDKAWGFVSAWRSG-UHFFFAOYSA-M
XLogP5.43
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromopentoxy)phenol
CID 13197601
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
3-(6-bromohexoxy)-2-methylpyridine
CID 145360692
1-(9-bromononoxy)-2-tert-butylbenzene
CID 105343207
potassium 2-propoxyphenolate
CID 23686802
2,3-bis(4-bromobutoxy)pyridine
CID 139649131
5-(9-bromononoxy)quinoline
CID 103044601
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
1-(4-bromobutoxy)-2-fluorobenzene;1,4-dibromobutane;2-fluorophenol
CID 161283859
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
CID 18443744
[2-(4-bromobutoxy)phenyl]-phenylmethanone
CID 12660376

Frequently Asked Questions

What is the IUPAC name of 2-(12-bromododecoxy)phenolate?
The IUPAC name of 2-(12-bromododecoxy)phenolate (CID 100985247) is 2-(12-bromododecoxy)phenolate.
What is the SMILES notation for 2-(12-bromododecoxy)phenolate?
The canonical SMILES for 2-(12-bromododecoxy)phenolate is [O-]c1ccccc1OCCCCCCCCCCCCBr.
What is the InChIKey of 2-(12-bromododecoxy)phenolate?
The InChIKey is DDKAWGFVSAWRSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H29BrO2/c19-15-11-7-5-3-1-2-4-6-8-12-16-21-18-14-10-9-13-17(18)20/h9-10,13-14,20H,1-8,11-12,15-16H2/p-1.
What are the key properties of 2-(12-bromododecoxy)phenolate?
2-(12-bromododecoxy)phenolate has a molecular weight of 356.32 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-bromododecoxy)phenolate is sourced from PubChem (CID 100985247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).