2-phenylpent-4-ynal

C11H10O — CID 14713497

IUPAC2-phenylpent-4-ynal
SMILESC#CCC(C=O)c1ccccc1
InChIInChI=1S/C11H10O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h1,3-5,7-9,11H,6H2
InChIKeyFMCXVOMEDNWTAG-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.99
Rot. Bonds3

About 2-phenylpent-4-ynal

2-phenylpent-4-ynal (PubChem CID 14713497) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-phenylpent-4-ynal.

Molecular Properties

Compound Name2-phenylpent-4-ynal
PubChem CID14713497
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name2-phenylpent-4-ynal
SMILESC#CCC(C=O)c1ccccc1
InChIInChI=1S/C11H10O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h1,3-5,7-9,11H,6H2
InChIKeyFMCXVOMEDNWTAG-UHFFFAOYSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.99
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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Related Compounds

3-(dimethylamino)-2-phenylpropanal
CID 174693852
1-phenylbut-3-ynyl carbonochloridate
CID 11148475
2-phenylpent-4-ynenitrile
CID 121216433
1,1-diphenylpent-4-yn-2-amine
CID 55052593
2-(benzhydrylideneamino)pent-4-ynal
CID 88966855
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
(3-oxo-2-phenylpropyl) benzoate
CID 57075973
2-phenylbutanal;[(E)-prop-1-enyl]benzene
CID 23461088
5-diazo-4-oxo-2-phenylpentanal
CID 100976622
(Z,2S)-2-phenylnon-6-enal
CID 135041742
5-phenylhept-1-yn-4-ol
CID 115840091
5-methyl-2,6-diphenylhex-5-enal
CID 173438897

Frequently Asked Questions

What is the IUPAC name of 2-phenylpent-4-ynal?
The IUPAC name of 2-phenylpent-4-ynal (CID 14713497) is 2-phenylpent-4-ynal.
What is the SMILES notation for 2-phenylpent-4-ynal?
The canonical SMILES for 2-phenylpent-4-ynal is C#CCC(C=O)c1ccccc1.
What is the InChIKey of 2-phenylpent-4-ynal?
The InChIKey is FMCXVOMEDNWTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h1,3-5,7-9,11H,6H2.
What are the key properties of 2-phenylpent-4-ynal?
2-phenylpent-4-ynal has a molecular weight of 158.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpent-4-ynal is sourced from PubChem (CID 14713497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).