ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate

C13H20O4 — CID 140932225

IUPACethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C=C1COCC1CCOCC1
InChIInChI=1S/C13H20O4/c1-2-17-13(14)12-7-11(12)9-16-8-10-3-5-15-6-4-10/h7,10,12H,2-6,8-9H2,1H3/t12-/m1/s1
InChIKeyXDOBSLRYBMSTIT-GFCCVEGCSA-N
MW240.30 g/mol
LogP1.55
Rot. Bonds6

About ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate

ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate (PubChem CID 140932225) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate
PubChem CID140932225
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C=C1COCC1CCOCC1
InChIInChI=1S/C13H20O4/c1-2-17-13(14)12-7-11(12)9-16-8-10-3-5-15-6-4-10/h7,10,12H,2-6,8-9H2,1H3/t12-/m1/s1
InChIKeyXDOBSLRYBMSTIT-GFCCVEGCSA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-2-(oxan-4-ylmethoxy)acetohydrazide
CID 116846813
2-[4-(oxan-4-ylmethoxymethyl)phenyl]propanehydrazide
CID 105351507
N-[[5-(oxan-4-ylmethoxymethyl)furan-2-yl]methyl]ethanamine
CID 62486908
4-(oxan-4-ylmethoxymethyl)-1,3-thiazole-2-carbohydrazide
CID 63571274
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
CID 62387265
ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
CID 67227127
2-(oxan-4-ylmethoxymethyl)benzoic acid
CID 55134340
[5-methyl-4-(oxan-4-ylmethoxymethyl)furan-2-yl]methanamine
CID 55075400
ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 140932177
oxan-4-ylmethyl oxane-4-carboxylate
CID 67654592
2-(oxan-4-ylmethoxy)-N-(3,4,5-trimethylphenyl)acetamide
CID 166373779
ethyl 3-[methyl(oxan-4-ylmethyl)amino]butanoate
CID 63711538

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate (CID 140932225) is ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate is CCOC(=O)[C@@H]1C=C1COCC1CCOCC1.
What is the InChIKey of ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate?
The InChIKey is XDOBSLRYBMSTIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-17-13(14)12-7-11(12)9-16-8-10-3-5-15-6-4-10/h7,10,12H,2-6,8-9H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate?
ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 140932225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).