2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde

C14H18O3 — CID 122389751

IUPAC2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde
SMILESCC(O)CC/C=C/Cc1cccc(O)c1C=O
InChIInChI=1S/C14H18O3/c1-11(16)6-3-2-4-7-12-8-5-9-14(17)13(12)10-15/h2,4-5,8-11,16-17H,3,6-7H2,1H3/b4-2+
InChIKeyRAIQVCGCEIZTHZ-DUXPYHPUSA-N
MW234.30 g/mol
LogP2.46
Rot. Bonds6

About 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde

2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde (PubChem CID 122389751) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde
PubChem CID122389751
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde
SMILESCC(O)CC/C=C/Cc1cccc(O)c1C=O
InChIInChI=1S/C14H18O3/c1-11(16)6-3-2-4-7-12-8-5-9-14(17)13(12)10-15/h2,4-5,8-11,16-17H,3,6-7H2,1H3/b4-2+
InChIKeyRAIQVCGCEIZTHZ-DUXPYHPUSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde (CID 122389751) is 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde is CC(O)CC/C=C/Cc1cccc(O)c1C=O.
What is the InChIKey of 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde?
The InChIKey is RAIQVCGCEIZTHZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(16)6-3-2-4-7-12-8-5-9-14(17)13(12)10-15/h2,4-5,8-11,16-17H,3,6-7H2,1H3/b4-2+.
What are the key properties of 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde?
2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde has a molecular weight of 234.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(E)-6-hydroxyhept-2-enyl]benzaldehyde is sourced from PubChem (CID 122389751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).