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

C11H10O2 — CID 169484946

IUPAC4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
SMILESCc1cc(C#CCO)ccc1C=O
InChIInChI=1S/C11H10O2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h4-5,7-8,12H,6H2,1H3
InChIKeyYNXKKOWFWINYNW-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.15
Rot. Bonds1

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

4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde (PubChem CID 169484946) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
PubChem CID169484946
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
SMILESCc1cc(C#CCO)ccc1C=O
InChIInChI=1S/C11H10O2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h4-5,7-8,12H,6H2,1H3
InChIKeyYNXKKOWFWINYNW-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
CID 169485531
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione
CID 61327819
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
CID 58369566
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410670
4-fluoro-2-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 124707662
3-(4-cyclohexyloxy-3-methylphenyl)prop-2-yn-1-ol
CID 63214410
3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55163271
3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
CID 114811692
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde (CID 169484946) is 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde is Cc1cc(C#CCO)ccc1C=O.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde?
The InChIKey is YNXKKOWFWINYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h4-5,7-8,12H,6H2,1H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde?
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde has a molecular weight of 174.20 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde is sourced from PubChem (CID 169484946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).