1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone

C15H20O3 — CID 12557067

IUPAC1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone
SMILESCCOC1(OCC)CC1c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H20O3/c1-4-17-15(18-5-2)10-14(15)13-8-6-12(7-9-13)11(3)16/h6-9,14H,4-5,10H2,1-3H3
InChIKeyPJMUGLAKAZCEGT-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.15
Rot. Bonds6

About 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone

1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone (PubChem CID 12557067) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone
PubChem CID12557067
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone
SMILESCCOC1(OCC)CC1c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H20O3/c1-4-17-15(18-5-2)10-14(15)13-8-6-12(7-9-13)11(3)16/h6-9,14H,4-5,10H2,1-3H3
InChIKeyPJMUGLAKAZCEGT-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone
CID 86055270
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(aziridin-2-yl)phenyl]ethanone
CID 138489509
[(1R,3S)-3-(4-acetylphenyl)-1-(hydroxymethyl)cyclopentyl]azanium
CID 156682761
1-[4-[2-(fluoromethyl)cyclopropyl]phenyl]ethanone
CID 115019013
1-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanone
CID 67978631
1-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]ethanone
CID 10561809
1-[4-(2-phenylcyclopropyl)phenyl]ethanone
CID 4663286
butane;1-(4-hydroxyphenyl)ethanone
CID 142352310
1-[4-(2-fluorocyclobutyl)phenyl]ethanone
CID 115019007
1-[4-[(1R)-1-ethoxyethyl]phenyl]ethanone
CID 124500301
(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2395151

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone (CID 12557067) is 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone is CCOC1(OCC)CC1c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone?
The InChIKey is PJMUGLAKAZCEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-17-15(18-5-2)10-14(15)13-8-6-12(7-9-13)11(3)16/h6-9,14H,4-5,10H2,1-3H3.
What are the key properties of 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone?
1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone has a molecular weight of 248.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-diethoxycyclopropyl)phenyl]ethanone is sourced from PubChem (CID 12557067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).