2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone

C13H16O3 — CID 116517110

IUPAC2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone
SMILESCOC(OC)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C13H16O3/c1-15-13(16-2)12(14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3
InChIKeyLKLMONWZOWPPEP-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.98
Rot. Bonds5

About 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone

2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone (PubChem CID 116517110) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone.

Molecular Properties

Compound Name2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone
PubChem CID116517110
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone
SMILESCOC(OC)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C13H16O3/c1-15-13(16-2)12(14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3
InChIKeyLKLMONWZOWPPEP-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.98
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

trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
3-amino-2-methyl-1-(2-phenylcyclopropyl)propan-1-one
CID 116564403
N-methoxy-2-phenylcyclopropane-1-carboxamide
CID 72524749
methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
CID 101155586
2-methyl-3-(methylamino)-1-(2-phenylcyclopropyl)propan-1-one
CID 116586773
2,2-dimethyl-1-(2-phenylcyclopropyl)propan-1-one
CID 76612897
trans-(1S,2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 72947289
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (Z)-3-methoxy-2-(2-phenylcyclopropyl)prop-2-enoate
CID 20832386

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone?
The IUPAC name of 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone (CID 116517110) is 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone.
What is the SMILES notation for 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone?
The canonical SMILES for 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone is COC(OC)C(=O)C1CC1c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone?
The InChIKey is LKLMONWZOWPPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-13(16-2)12(14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3.
What are the key properties of 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone?
2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone has a molecular weight of 220.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone is sourced from PubChem (CID 116517110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).