3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde

C12H14O3 — CID 13310295

IUPAC3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde
SMILESC/C=C/Cc1c(O)cc(O)c(C=O)c1C
InChIInChI=1S/C12H14O3/c1-3-4-5-9-8(2)10(7-13)12(15)6-11(9)14/h3-4,6-7,14-15H,5H2,1-2H3/b4-3+
InChIKeyHOQRQFQZCDJYNC-ONEGZZNKSA-N
MW206.24 g/mol
LogP2.34
Rot. Bonds3

About 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde

3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde (PubChem CID 13310295) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde
PubChem CID13310295
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde
SMILESC/C=C/Cc1c(O)cc(O)c(C=O)c1C
InChIInChI=1S/C12H14O3/c1-3-4-5-9-8(2)10(7-13)12(15)6-11(9)14/h3-4,6-7,14-15H,5H2,1-2H3/b4-3+
InChIKeyHOQRQFQZCDJYNC-ONEGZZNKSA-N
XLogP2.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.34
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 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde?
The IUPAC name of 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde (CID 13310295) is 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde.
What is the SMILES notation for 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde?
The canonical SMILES for 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde is C/C=C/Cc1c(O)cc(O)c(C=O)c1C.
What is the InChIKey of 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde?
The InChIKey is HOQRQFQZCDJYNC-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-4-5-9-8(2)10(7-13)12(15)6-11(9)14/h3-4,6-7,14-15H,5H2,1-2H3/b4-3+.
What are the key properties of 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde?
3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-4,6-dihydroxy-2-methylbenzaldehyde is sourced from PubChem (CID 13310295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).