1-(2-but-2-ynoxyphenyl)propan-1-one

C13H14O2 — CID 62312337

IUPAC1-(2-but-2-ynoxyphenyl)propan-1-one
SMILESCC#CCOc1ccccc1C(=O)CC
InChIInChI=1S/C13H14O2/c1-3-5-10-15-13-9-7-6-8-11(13)12(14)4-2/h6-9H,4,10H2,1-2H3
InChIKeyJNPGMAJAMIQVGP-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.68
Rot. Bonds4

About 1-(2-but-2-ynoxyphenyl)propan-1-one

1-(2-but-2-ynoxyphenyl)propan-1-one (PubChem CID 62312337) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(2-but-2-ynoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-but-2-ynoxyphenyl)propan-1-one
PubChem CID62312337
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(2-but-2-ynoxyphenyl)propan-1-one
SMILESCC#CCOc1ccccc1C(=O)CC
InChIInChI=1S/C13H14O2/c1-3-5-10-15-13-9-7-6-8-11(13)12(14)4-2/h6-9H,4,10H2,1-2H3
InChIKeyJNPGMAJAMIQVGP-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-ynoxybenzamide
CID 177469094
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
1-[2-(methoxymethoxy)phenyl]propan-1-one
CID 15053855
1-[2-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 60921638
1-(2-pent-4-ynoxyphenyl)propan-1-one
CID 115870719
1-(2-but-2-ynoxyphenyl)ethanol
CID 62311561
1-[2-[(2-chlorophenyl)methoxy]phenyl]propan-1-one
CID 29287743
2-but-2-ynoxy-5-fluorobenzoic acid
CID 115297884
1-[2-[2-(diethylamino)ethoxy]phenyl]propan-1-one;hydrobromide
CID 117068814
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
1-(2-ethoxyphenyl)pentane-1,3-dione
CID 28896176
2-(2-but-2-ynoxyphenyl)ethanol
CID 107258140

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-2-ynoxyphenyl)propan-1-one?
The IUPAC name of 1-(2-but-2-ynoxyphenyl)propan-1-one (CID 62312337) is 1-(2-but-2-ynoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2-but-2-ynoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2-but-2-ynoxyphenyl)propan-1-one is CC#CCOc1ccccc1C(=O)CC.
What is the InChIKey of 1-(2-but-2-ynoxyphenyl)propan-1-one?
The InChIKey is JNPGMAJAMIQVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-5-10-15-13-9-7-6-8-11(13)12(14)4-2/h6-9H,4,10H2,1-2H3.
What are the key properties of 1-(2-but-2-ynoxyphenyl)propan-1-one?
1-(2-but-2-ynoxyphenyl)propan-1-one has a molecular weight of 202.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-2-ynoxyphenyl)propan-1-one is sourced from PubChem (CID 62312337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).