3-prop-2-ynylbenzaldehyde

C10H8O — CID 55262963

IUPAC3-prop-2-ynylbenzaldehyde
SMILESC#CCc1cccc(C=O)c1
InChIInChI=1S/C10H8O/c1-2-4-9-5-3-6-10(7-9)8-11/h1,3,5-8H,4H2
InChIKeyUJHAAAOTXXXBKU-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.67
Rot. Bonds2

About 3-prop-2-ynylbenzaldehyde

3-prop-2-ynylbenzaldehyde (PubChem CID 55262963) has the molecular formula C10H8O and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-prop-2-ynylbenzaldehyde.

Molecular Properties

Compound Name3-prop-2-ynylbenzaldehyde
PubChem CID55262963
Molecular FormulaC10H8O
Molecular Weight144.17 g/mol
Exact Mass144.06
IUPAC Name3-prop-2-ynylbenzaldehyde
SMILESC#CCc1cccc(C=O)c1
InChIInChI=1S/C10H8O/c1-2-4-9-5-3-6-10(7-9)8-11/h1,3,5-8H,4H2
InChIKeyUJHAAAOTXXXBKU-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynylbenzaldehyde?
The IUPAC name of 3-prop-2-ynylbenzaldehyde (CID 55262963) is 3-prop-2-ynylbenzaldehyde.
What is the SMILES notation for 3-prop-2-ynylbenzaldehyde?
The canonical SMILES for 3-prop-2-ynylbenzaldehyde is C#CCc1cccc(C=O)c1.
What is the InChIKey of 3-prop-2-ynylbenzaldehyde?
The InChIKey is UJHAAAOTXXXBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O/c1-2-4-9-5-3-6-10(7-9)8-11/h1,3,5-8H,4H2.
What are the key properties of 3-prop-2-ynylbenzaldehyde?
3-prop-2-ynylbenzaldehyde has a molecular weight of 144.17 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylbenzaldehyde is sourced from PubChem (CID 55262963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).