4-(4-formyloxybutoxy)benzoic acid

C12H14O5 — CID 143677137

IUPAC4-(4-formyloxybutoxy)benzoic acid
SMILESO=COCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O5/c13-9-16-7-1-2-8-17-11-5-3-10(4-6-11)12(14)15/h3-6,9H,1-2,7-8H2,(H,14,15)
InChIKeyZQNOQKSDAIQYIM-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.72
Rot. Bonds8

About 4-(4-formyloxybutoxy)benzoic acid

4-(4-formyloxybutoxy)benzoic acid (PubChem CID 143677137) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(4-formyloxybutoxy)benzoic acid.

Molecular Properties

Compound Name4-(4-formyloxybutoxy)benzoic acid
PubChem CID143677137
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-(4-formyloxybutoxy)benzoic acid
SMILESO=COCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O5/c13-9-16-7-1-2-8-17-11-5-3-10(4-6-11)12(14)15/h3-6,9H,1-2,7-8H2,(H,14,15)
InChIKeyZQNOQKSDAIQYIM-UHFFFAOYSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
5-formyloxypentyl 4-(4-methoxybutoxy)benzoate
CID 90194224
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
ethane;4-octoxybenzoic acid
CID 144740890
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034
3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate
CID 122550535
6-(4-methylphenoxy)hexyl formate
CID 143732521
6-(4-formylphenoxy)hexyl formate
CID 144750186

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyloxybutoxy)benzoic acid?
The IUPAC name of 4-(4-formyloxybutoxy)benzoic acid (CID 143677137) is 4-(4-formyloxybutoxy)benzoic acid.
What is the SMILES notation for 4-(4-formyloxybutoxy)benzoic acid?
The canonical SMILES for 4-(4-formyloxybutoxy)benzoic acid is O=COCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-formyloxybutoxy)benzoic acid?
The InChIKey is ZQNOQKSDAIQYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c13-9-16-7-1-2-8-17-11-5-3-10(4-6-11)12(14)15/h3-6,9H,1-2,7-8H2,(H,14,15).
What are the key properties of 4-(4-formyloxybutoxy)benzoic acid?
4-(4-formyloxybutoxy)benzoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyloxybutoxy)benzoic acid is sourced from PubChem (CID 143677137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).