1-(3-pent-3-yn-2-yloxyphenyl)ethanone

C13H14O2 — CID 118412024

IUPAC1-(3-pent-3-yn-2-yloxyphenyl)ethanone
SMILESCC#CC(C)Oc1cccc(C(C)=O)c1
InChIInChI=1S/C13H14O2/c1-4-6-10(2)15-13-8-5-7-12(9-13)11(3)14/h5,7-10H,1-3H3
InChIKeyQRCZHHXTFBAYPD-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.68
Rot. Bonds3

About 1-(3-pent-3-yn-2-yloxyphenyl)ethanone

1-(3-pent-3-yn-2-yloxyphenyl)ethanone (PubChem CID 118412024) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(3-pent-3-yn-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-pent-3-yn-2-yloxyphenyl)ethanone
PubChem CID118412024
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(3-pent-3-yn-2-yloxyphenyl)ethanone
SMILESCC#CC(C)Oc1cccc(C(C)=O)c1
InChIInChI=1S/C13H14O2/c1-4-6-10(2)15-13-8-5-7-12(9-13)11(3)14/h5,7-10H,1-3H3
InChIKeyQRCZHHXTFBAYPD-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-acetylphenyl) (2S)-2-aminopropanoate
CID 121364925
4-(3-acetylphenoxy)pentanoic acid
CID 62213253
2-(3-acetylphenoxy)-1-(4-chlorophenyl)propan-1-one
CID 60626516
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
(3-acetylphenyl) carbonochloridate
CID 13097700
2-(3-acetylphenoxy)-N-(2-methylbutan-2-yl)propanamide
CID 43112351
1-[3-(1-pyridin-2-ylethoxy)phenyl]ethanone
CID 82037403
1-[3-(1-pyrazin-2-ylethoxy)phenyl]ethanone
CID 117051942
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
(3-acetylphenyl) dihydrogen phosphate
CID 57284655

Frequently Asked Questions

What is the IUPAC name of 1-(3-pent-3-yn-2-yloxyphenyl)ethanone?
The IUPAC name of 1-(3-pent-3-yn-2-yloxyphenyl)ethanone (CID 118412024) is 1-(3-pent-3-yn-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-(3-pent-3-yn-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-(3-pent-3-yn-2-yloxyphenyl)ethanone is CC#CC(C)Oc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-pent-3-yn-2-yloxyphenyl)ethanone?
The InChIKey is QRCZHHXTFBAYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-4-6-10(2)15-13-8-5-7-12(9-13)11(3)14/h5,7-10H,1-3H3.
What are the key properties of 1-(3-pent-3-yn-2-yloxyphenyl)ethanone?
1-(3-pent-3-yn-2-yloxyphenyl)ethanone has a molecular weight of 202.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pent-3-yn-2-yloxyphenyl)ethanone is sourced from PubChem (CID 118412024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).