cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

C16H18O3 — CID 122368346

IUPACcis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(/C=C/C=O)C[C@@H]1c1cccc(C)c1
InChIInChI=1S/C16H18O3/c1-3-19-15(18)16(8-5-9-17)11-14(16)13-7-4-6-12(2)10-13/h4-10,14H,3,11H2,1-2H3/b8-5+/t14-,16+/m1/s1
InChIKeyUOOVUQWSODRZAZ-ZTHSPGPESA-N
MW258.32 g/mol
LogP2.79
Rot. Bonds5

About cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 122368346) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID122368346
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namecis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(/C=C/C=O)C[C@@H]1c1cccc(C)c1
InChIInChI=1S/C16H18O3/c1-3-19-15(18)16(8-5-9-17)11-14(16)13-7-4-6-12(2)10-13/h4-10,14H,3,11H2,1-2H3/b8-5+/t14-,16+/m1/s1
InChIKeyUOOVUQWSODRZAZ-ZTHSPGPESA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 122368356
trans-(1R,2S)-1-amino-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 95002552
1-ethyl-2-(3-methylphenyl)cyclopropan-1-amine
CID 84655385
tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
CID 175646816
diethyl (3aR,4R,9bS)-4-(3-methylphenyl)-5-oxo-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
CID 132595235
2,2-diethyl-3-(3-methylphenyl)cyclobutan-1-one
CID 81416308
ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177480922
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl 3-(3-methylphenyl)azetidine-3-carboxylate
CID 170322404
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate
CID 134860664

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 122368346) is cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(/C=C/C=O)C[C@@H]1c1cccc(C)c1.
What is the InChIKey of cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is UOOVUQWSODRZAZ-ZTHSPGPESA-N. The full InChI is InChI=1S/C16H18O3/c1-3-19-15(18)16(8-5-9-17)11-14(16)13-7-4-6-12(2)10-13/h4-10,14H,3,11H2,1-2H3/b8-5+/t14-,16+/m1/s1.
What are the key properties of cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 122368346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).