4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H18O5 — CID 106497494

IUPAC4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=Cc1ccc(OCC2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H18O5/c16-9-11-1-3-13(4-2-11)20-10-15(19)7-5-12(6-8-15)14(17)18/h1-4,9,12,19H,5-8,10H2,(H,17,18)
InChIKeyXQPXDMNBPROYKL-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.88
Rot. Bonds5

About 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106497494) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106497494
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=Cc1ccc(OCC2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H18O5/c16-9-11-1-3-13(4-2-11)20-10-15(19)7-5-12(6-8-15)14(17)18/h1-4,9,12,19H,5-8,10H2,(H,17,18)
InChIKeyXQPXDMNBPROYKL-UHFFFAOYSA-N
XLogP1.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106497494) is 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=Cc1ccc(OCC2(O)CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is XQPXDMNBPROYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c16-9-11-1-3-13(4-2-11)20-10-15(19)7-5-12(6-8-15)14(17)18/h1-4,9,12,19H,5-8,10H2,(H,17,18).
What are the key properties of 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106497494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).