cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate

C13H18O4 — CID 11014326

IUPACcis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate
SMILESC/C=C/C=C/[C@@]1(C(=O)OCC)C[C@H]1C(=O)OC
InChIInChI=1S/C13H18O4/c1-4-6-7-8-13(12(15)17-5-2)9-10(13)11(14)16-3/h4,6-8,10H,5,9H2,1-3H3/b6-4+,8-7+/t10-,13+/m0/s1
InChIKeyUQFQNMGBVPDURJ-GTHWXCIFSA-N
MW238.28 g/mol
LogP1.86
Rot. Bonds5

About cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate

cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate (PubChem CID 11014326) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate
PubChem CID11014326
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namecis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate
SMILESC/C=C/C=C/[C@@]1(C(=O)OCC)C[C@H]1C(=O)OC
InChIInChI=1S/C13H18O4/c1-4-6-7-8-13(12(15)17-5-2)9-10(13)11(14)16-3/h4,6-8,10H,5,9H2,1-3H3/b6-4+,8-7+/t10-,13+/m0/s1
InChIKeyUQFQNMGBVPDURJ-GTHWXCIFSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate 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

cis-1-O-ethyl 2-O-methyl (1R,2R)-1-butylcyclopropane-1,2-dicarboxylate
CID 10966254
trans-ethyl (1S,2S)-1-[(1Z,3E)-4-[tert-butyl(dimethyl)silyl]oxybuta-1,3-dienyl]-2-(diethylcarbamoyl)cyclopropane-1-carboxylate
CID 135067861
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 2-hydroxy-1-methoxycyclopropane-1-carboxylate
CID 123166470
CID 101241031
CID 101241031
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
ethyl 2-(difluoromethyl)-1-formylcyclopropane-1-carboxylate
CID 134469345
1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate
CID 4200594
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541

Frequently Asked Questions

What is the IUPAC name of cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate?
The IUPAC name of cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate (CID 11014326) is cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate?
The canonical SMILES for cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate is C/C=C/C=C/[C@@]1(C(=O)OCC)C[C@H]1C(=O)OC.
What is the InChIKey of cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate?
The InChIKey is UQFQNMGBVPDURJ-GTHWXCIFSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-6-7-8-13(12(15)17-5-2)9-10(13)11(14)16-3/h4,6-8,10H,5,9H2,1-3H3/b6-4+,8-7+/t10-,13+/m0/s1.
What are the key properties of cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate?
cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 11014326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).