3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde

C11H10O2 — CID 58369566

IUPAC3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
SMILESCc1cc(C#CCO)cc(C=O)c1
InChIInChI=1S/C11H10O2/c1-9-5-10(3-2-4-12)7-11(6-9)8-13/h5-8,12H,4H2,1H3
InChIKeyQVGQZQXGYWISKS-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.15
Rot. Bonds1

About 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde

3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde (PubChem CID 58369566) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
PubChem CID58369566
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
SMILESCc1cc(C#CCO)cc(C=O)c1
InChIInChI=1S/C11H10O2/c1-9-5-10(3-2-4-12)7-11(6-9)8-13/h5-8,12H,4H2,1H3
InChIKeyQVGQZQXGYWISKS-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'}

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Related Compounds

4-(3-formyl-5-methylphenyl)but-3-ynamide
CID 170472962
3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484936
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde
CID 169486823
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
CID 169484946
3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107578053
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
CID 170468009
3-bromo-5-methylbenzaldehyde;ethane-1,2-diol
CID 175049873
3-[4-(3-hydroxyprop-1-ynyl)phenoxy]-4-methoxybenzaldehyde
CID 10731583
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde (CID 58369566) is 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde is Cc1cc(C#CCO)cc(C=O)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde?
The InChIKey is QVGQZQXGYWISKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-9-5-10(3-2-4-12)7-11(6-9)8-13/h5-8,12H,4H2,1H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde?
3-(3-hydroxyprop-1-ynyl)-5-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 3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde is sourced from PubChem (CID 58369566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).