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

C27H45BrO13 — CID 134970800

IUPAC4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCCCCCOCOCOCOCOCOCOCOCOCOCBr)cc1
InChIInChI=1S/C27H45BrO13/c28-15-32-17-34-19-36-21-38-23-40-24-39-22-37-20-35-18-33-16-31-13-7-5-3-1-2-4-6-8-14-41-26-11-9-25(10-12-26)27(29)30/h9-12H,1-8,13-24H2,(H,29,30)
InChIKeyYRCIEXHKCVJERX-UHFFFAOYSA-N
MW657.55 g/mol
LogP5.02
Rot. Bonds32

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

4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid (PubChem CID 134970800) has the molecular formula C27H45BrO13 and a molecular weight of 657.55 g/mol. Its IUPAC name is 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid.

Molecular Properties

Compound Name4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid
PubChem CID134970800
Molecular FormulaC27H45BrO13
Molecular Weight657.55 g/mol
Exact Mass656.20
IUPAC Name4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCCCCCOCOCOCOCOCOCOCOCOCOCBr)cc1
InChIInChI=1S/C27H45BrO13/c28-15-32-17-34-19-36-21-38-23-40-24-39-22-37-20-35-18-33-16-31-13-7-5-3-1-2-4-6-8-14-41-26-11-9-25(10-12-26)27(29)30/h9-12H,1-8,13-24H2,(H,29,30)
InChIKeyYRCIEXHKCVJERX-UHFFFAOYSA-N
XLogP5.02
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
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-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid
CID 167351541
4-(4-formyloxybutoxy)benzoic acid
CID 143677137

Frequently Asked Questions

What is the IUPAC name of 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid?
The IUPAC name of 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid (CID 134970800) is 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid.
What is the SMILES notation for 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid?
The canonical SMILES for 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid is O=C(O)c1ccc(OCCCCCCCCCCOCOCOCOCOCOCOCOCOCOCBr)cc1.
What is the InChIKey of 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid?
The InChIKey is YRCIEXHKCVJERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BrO13/c28-15-32-17-34-19-36-21-38-23-40-24-39-22-37-20-35-18-33-16-31-13-7-5-3-1-2-4-6-8-14-41-26-11-9-25(10-12-26)27(29)30/h9-12H,1-8,13-24H2,(H,29,30).
What are the key properties of 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid?
4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid has a molecular weight of 657.55 g/mol, XLogP of 5.02, 32 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(bromomethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)decoxy]benzoic acid is sourced from PubChem (CID 134970800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).