methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate

C15H16O4 — CID 57408431

IUPACmethyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H]2/C=C/OC(C)=O)cc1
InChIInChI=1S/C15H16O4/c1-10(16)19-8-7-13-9-14(13)11-3-5-12(6-4-11)15(17)18-2/h3-8,13-14H,9H2,1-2H3/b8-7+/t13-,14+/m0/s1
InChIKeyFLSMESCOLNGKNB-JYASZMECSA-N
MW260.29 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate

methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate (PubChem CID 57408431) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate
PubChem CID57408431
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H]2/C=C/OC(C)=O)cc1
InChIInChI=1S/C15H16O4/c1-10(16)19-8-7-13-9-14(13)11-3-5-12(6-4-11)15(17)18-2/h3-8,13-14H,9H2,1-2H3/b8-7+/t13-,14+/m0/s1
InChIKeyFLSMESCOLNGKNB-JYASZMECSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-methylcyclopentyl)benzoate
CID 138974575
ethyl 4-(2-ethenylcyclopropyl)benzoate
CID 70555659
methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate
CID 153453943
methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate
CID 176958081
methyl (E)-3-[(1R,2S)-2-phenylcyclopropyl]prop-2-enoate
CID 11310192
methyl 4-[(1R,2R)-2-(2-chloro-4-methoxyphenyl)cyclopropyl]benzoate
CID 124637359
methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate
CID 102526827
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
[methoxy-(4-methoxycarbonylphenyl)methylidene]azanium chloride
CID 135905280
methyl 4-(2-chloro-2-oxoacetyl)benzoate
CID 139757358
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate (CID 57408431) is methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H]2/C=C/OC(C)=O)cc1.
What is the InChIKey of methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate?
The InChIKey is FLSMESCOLNGKNB-JYASZMECSA-N. The full InChI is InChI=1S/C15H16O4/c1-10(16)19-8-7-13-9-14(13)11-3-5-12(6-4-11)15(17)18-2/h3-8,13-14H,9H2,1-2H3/b8-7+/t13-,14+/m0/s1.
What are the key properties of methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate?
methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate is sourced from PubChem (CID 57408431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).