4-hydroxybutyl 4-formylbenzoate

C12H14O4 — CID 88931744

IUPAC4-hydroxybutyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C12H14O4/c13-7-1-2-8-16-12(15)11-5-3-10(9-14)4-6-11/h3-6,9,13H,1-2,7-8H2
InChIKeyPIIYTVIFKIUEJT-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.43
Rot. Bonds6

About 4-hydroxybutyl 4-formylbenzoate

4-hydroxybutyl 4-formylbenzoate (PubChem CID 88931744) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-hydroxybutyl 4-formylbenzoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-formylbenzoate
PubChem CID88931744
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-hydroxybutyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C12H14O4/c13-7-1-2-8-16-12(15)11-5-3-10(9-14)4-6-11/h3-6,9,13H,1-2,7-8H2
InChIKeyPIIYTVIFKIUEJT-UHFFFAOYSA-N
XLogP1.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.43
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

6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
hexadecyl 4-formylbenzoate
CID 13404983
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-formylbenzoate?
The IUPAC name of 4-hydroxybutyl 4-formylbenzoate (CID 88931744) is 4-hydroxybutyl 4-formylbenzoate.
What is the SMILES notation for 4-hydroxybutyl 4-formylbenzoate?
The canonical SMILES for 4-hydroxybutyl 4-formylbenzoate is O=Cc1ccc(C(=O)OCCCCO)cc1.
What is the InChIKey of 4-hydroxybutyl 4-formylbenzoate?
The InChIKey is PIIYTVIFKIUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-7-1-2-8-16-12(15)11-5-3-10(9-14)4-6-11/h3-6,9,13H,1-2,7-8H2.
What are the key properties of 4-hydroxybutyl 4-formylbenzoate?
4-hydroxybutyl 4-formylbenzoate has a molecular weight of 222.24 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-formylbenzoate is sourced from PubChem (CID 88931744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).