4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid

C37H65BrO5 — CID 86092221

IUPAC4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCCCCCOCCCCCCCCCCOCCCCCCCCCCBr)cc1
InChIInChI=1S/C37H65BrO5/c38-29-19-13-7-1-2-8-14-20-30-41-31-21-15-9-3-4-10-16-22-32-42-33-23-17-11-5-6-12-18-24-34-43-36-27-25-35(26-28-36)37(39)40/h25-28H,1-24,29-34H2,(H,39,40)
InChIKeyVOYPPOFHLQCKQZ-UHFFFAOYSA-N
MW669.83 g/mol
LogP11.55
Rot. Bonds34

About 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid

4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid (PubChem CID 86092221) has the molecular formula C37H65BrO5 and a molecular weight of 669.83 g/mol. Its IUPAC name is 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid.

Molecular Properties

Compound Name4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
PubChem CID86092221
Molecular FormulaC37H65BrO5
Molecular Weight669.83 g/mol
Exact Mass668.40
IUPAC Name4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCCCCCOCCCCCCCCCCOCCCCCCCCCCBr)cc1
InChIInChI=1S/C37H65BrO5/c38-29-19-13-7-1-2-8-14-20-30-41-31-21-15-9-3-4-10-16-22-32-42-33-23-17-11-5-6-12-18-24-34-43-36-27-25-35(26-28-36)37(39)40/h25-28H,1-24,29-34H2,(H,39,40)
InChIKeyVOYPPOFHLQCKQZ-UHFFFAOYSA-N
XLogP11.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid
CID 134970800
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
ethane;4-octoxybenzoic acid
CID 144740890
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid
CID 167351541
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
CID 160879823
4-(16-oxohexadecoxy)benzoic acid
CID 87286293

Frequently Asked Questions

What is the IUPAC name of 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid?
The IUPAC name of 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid (CID 86092221) is 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid.
What is the SMILES notation for 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid?
The canonical SMILES for 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid is O=C(O)c1ccc(OCCCCCCCCCCOCCCCCCCCCCOCCCCCCCCCCBr)cc1.
What is the InChIKey of 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid?
The InChIKey is VOYPPOFHLQCKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65BrO5/c38-29-19-13-7-1-2-8-14-20-30-41-31-21-15-9-3-4-10-16-22-32-42-33-23-17-11-5-6-12-18-24-34-43-36-27-25-35(26-28-36)37(39)40/h25-28H,1-24,29-34H2,(H,39,40).
What are the key properties of 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid?
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid has a molecular weight of 669.83 g/mol, XLogP of 11.55, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid is sourced from PubChem (CID 86092221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).