2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde

C14H16O4 — CID 142462777

IUPAC2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde
SMILESCOCC(C)(O)C#CCOc1ccccc1C=O
InChIInChI=1S/C14H16O4/c1-14(16,11-17-2)8-5-9-18-13-7-4-3-6-12(13)10-15/h3-4,6-7,10,16H,9,11H2,1-2H3
InChIKeyNFXMFFLMLCXVEN-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.28
Rot. Bonds5

About 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde

2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde (PubChem CID 142462777) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde.

Molecular Properties

Compound Name2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde
PubChem CID142462777
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde
SMILESCOCC(C)(O)C#CCOc1ccccc1C=O
InChIInChI=1S/C14H16O4/c1-14(16,11-17-2)8-5-9-18-13-7-4-3-6-12(13)10-15/h3-4,6-7,10,16H,9,11H2,1-2H3
InChIKeyNFXMFFLMLCXVEN-UHFFFAOYSA-N
XLogP1.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde?
The IUPAC name of 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde (CID 142462777) is 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde.
What is the SMILES notation for 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde?
The canonical SMILES for 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde is COCC(C)(O)C#CCOc1ccccc1C=O.
What is the InChIKey of 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde?
The InChIKey is NFXMFFLMLCXVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(16,11-17-2)8-5-9-18-13-7-4-3-6-12(13)10-15/h3-4,6-7,10,16H,9,11H2,1-2H3.
What are the key properties of 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde?
2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde has a molecular weight of 248.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde is sourced from PubChem (CID 142462777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).