4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde

C11H12O2 — CID 169453244

IUPAC4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde
SMILESCc1cc(C=CCO)ccc1C=O
InChIInChI=1S/C11H12O2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h2-5,7-8,12H,6H2,1H3
InChIKeyHDCIVQCLNTZQEO-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.81
Rot. Bonds3

About 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde

4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde (PubChem CID 169453244) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde
PubChem CID169453244
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde
SMILESCc1cc(C=CCO)ccc1C=O
InChIInChI=1S/C11H12O2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h2-5,7-8,12H,6H2,1H3
InChIKeyHDCIVQCLNTZQEO-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde?
The IUPAC name of 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde (CID 169453244) is 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde?
The canonical SMILES for 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde is Cc1cc(C=CCO)ccc1C=O.
What is the InChIKey of 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde?
The InChIKey is HDCIVQCLNTZQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h2-5,7-8,12H,6H2,1H3.
What are the key properties of 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde?
4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde has a molecular weight of 176.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-enyl)-2-methylbenzaldehyde is sourced from PubChem (CID 169453244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).