5-phenylpent-1-yn-3-yl acetate

C13H14O2 — CID 10035749

IUPAC5-phenylpent-1-yn-3-yl acetate
SMILESC#CC(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C13H14O2/c1-3-13(15-11(2)14)10-9-12-7-5-4-6-8-12/h1,4-8,13H,9-10H2,2H3
InChIKeyQGQQCLAEPHLVPU-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.18
Rot. Bonds4

About 5-phenylpent-1-yn-3-yl acetate

5-phenylpent-1-yn-3-yl acetate (PubChem CID 10035749) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 5-phenylpent-1-yn-3-yl acetate.

Molecular Properties

Compound Name5-phenylpent-1-yn-3-yl acetate
PubChem CID10035749
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name5-phenylpent-1-yn-3-yl acetate
SMILESC#CC(CCc1ccccc1)OC(C)=O
InChIInChI=1S/C13H14O2/c1-3-13(15-11(2)14)10-9-12-7-5-4-6-8-12/h1,4-8,13H,9-10H2,2H3
InChIKeyQGQQCLAEPHLVPU-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-phenylpent-1-yn-3-yl acetate 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

5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate
CID 86180913
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate
CID 100977078
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
CID 121475879
[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate
CID 44552479
1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene
CID 134967057
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
1-[(E)-1-phenylhex-4-en-3-yl]oxyethyl acetate
CID 11832226

Frequently Asked Questions

What is the IUPAC name of 5-phenylpent-1-yn-3-yl acetate?
The IUPAC name of 5-phenylpent-1-yn-3-yl acetate (CID 10035749) is 5-phenylpent-1-yn-3-yl acetate.
What is the SMILES notation for 5-phenylpent-1-yn-3-yl acetate?
The canonical SMILES for 5-phenylpent-1-yn-3-yl acetate is C#CC(CCc1ccccc1)OC(C)=O.
What is the InChIKey of 5-phenylpent-1-yn-3-yl acetate?
The InChIKey is QGQQCLAEPHLVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-13(15-11(2)14)10-9-12-7-5-4-6-8-12/h1,4-8,13H,9-10H2,2H3.
What are the key properties of 5-phenylpent-1-yn-3-yl acetate?
5-phenylpent-1-yn-3-yl acetate has a molecular weight of 202.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpent-1-yn-3-yl acetate is sourced from PubChem (CID 10035749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).