1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone

C15H18O3 — CID 86080174

IUPAC1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
SMILESCCOC(C#Cc1cccc(C(C)=O)c1)OCC
InChIInChI=1S/C15H18O3/c1-4-17-15(18-5-2)10-9-13-7-6-8-14(11-13)12(3)16/h6-8,11,15H,4-5H2,1-3H3
InChIKeyKJWAJJKLRYCKIS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.64
Rot. Bonds5

About 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone

1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone (PubChem CID 86080174) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
PubChem CID86080174
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
SMILESCCOC(C#Cc1cccc(C(C)=O)c1)OCC
InChIInChI=1S/C15H18O3/c1-4-17-15(18-5-2)10-9-13-7-6-8-14(11-13)12(3)16/h6-8,11,15H,4-5H2,1-3H3
InChIKeyKJWAJJKLRYCKIS-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene
CID 176563182
3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208
carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
CID 11329316
ethyl 2-(3-acetylphenyl)-2-ethoxyacetate
CID 174723952
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
1-[3-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]ethanone
CID 57326352
ethyl 3-acetylbenzoate
CID 11298463
1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene
CID 23464829
propyl 3-acetylbenzoate
CID 153251461
1-(3-acetylphenyl)-3-(2-ethoxypropyl)urea
CID 115662968
3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide
CID 78907733
methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate
CID 129363775

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone?
The IUPAC name of 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone (CID 86080174) is 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone is CCOC(C#Cc1cccc(C(C)=O)c1)OCC.
What is the InChIKey of 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone?
The InChIKey is KJWAJJKLRYCKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-17-15(18-5-2)10-9-13-7-6-8-14(11-13)12(3)16/h6-8,11,15H,4-5H2,1-3H3.
What are the key properties of 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone?
1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone has a molecular weight of 246.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone is sourced from PubChem (CID 86080174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).