cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide

C33H50O13Se — CID 161487616

IUPACcis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide
SMILESCOC(=O)[C@@H]1[C@@H](/C=C(\C)C(=O)O)C1(C)C.COC(=O)[C@@H]1[C@@H](/C=C(\C)C=O)C1(C)C.COC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C.O=O.O=[Se]=O
InChIInChI=1S/C11H16O4.C11H16O3.C11H18O2.O2Se.O2/c1-6(9(12)13)5-7-8(10(14)15-4)11(7,2)3;1-7(6-12)5-8-9(10(13)14-4)11(8,2)3;1-7(2)6-8-9(10(12)13-5)11(8,3)4;1-3-2;1-2/h5,7-8H,1-4H3,(H,12,13);5-6,8-9H,1-4H3;6,8-9H,1-5H3;;/b6-5+;7-5+;;;/t7-,8+;2*8-,9+;;/m111../s1
InChIKeyWFEHRKSVKSXPBO-KRPUSDQHSA-N
MW733.71 g/mol
LogP4.89
Rot. Bonds8

About cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide

cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide (PubChem CID 161487616) has the molecular formula C33H50O13Se and a molecular weight of 733.71 g/mol. Its IUPAC name is cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide.

Molecular Properties

Compound Namecis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide
PubChem CID161487616
Molecular FormulaC33H50O13Se
Molecular Weight733.71 g/mol
Exact Mass734.24
IUPAC Namecis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide
SMILESCOC(=O)[C@@H]1[C@@H](/C=C(\C)C(=O)O)C1(C)C.COC(=O)[C@@H]1[C@@H](/C=C(\C)C=O)C1(C)C.COC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C.O=O.O=[Se]=O
InChIInChI=1S/C11H16O4.C11H16O3.C11H18O2.O2Se.O2/c1-6(9(12)13)5-7-8(10(14)15-4)11(7,2)3;1-7(6-12)5-8-9(10(13)14-4)11(8,2)3;1-7(2)6-8-9(10(12)13-5)11(8,3)4;1-3-2;1-2/h5,7-8H,1-4H3,(H,12,13);5-6,8-9H,1-4H3;6,8-9H,1-5H3;;/b6-5+;7-5+;;;/t7-,8+;2*8-,9+;;/m111../s1
InChIKeyWFEHRKSVKSXPBO-KRPUSDQHSA-N
XLogP4.89
TPSA201.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.71
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide?
The IUPAC name of cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide (CID 161487616) is cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide.
What is the SMILES notation for cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide?
The canonical SMILES for cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide is COC(=O)[C@@H]1[C@@H](/C=C(\C)C(=O)O)C1(C)C.COC(=O)[C@@H]1[C@@H](/C=C(\C)C=O)C1(C)C.COC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C.O=O.O=[Se]=O.
What is the InChIKey of cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide?
The InChIKey is WFEHRKSVKSXPBO-KRPUSDQHSA-N. The full InChI is InChI=1S/C11H16O4.C11H16O3.C11H18O2.O2Se.O2/c1-6(9(12)13)5-7-8(10(14)15-4)11(7,2)3;1-7(6-12)5-8-9(10(13)14-4)11(8,2)3;1-7(2)6-8-9(10(12)13-5)11(8,3)4;1-3-2;1-2/h5,7-8H,1-4H3,(H,12,13);5-6,8-9H,1-4H3;6,8-9H,1-5H3;;/b6-5+;7-5+;;;/t7-,8+;2*8-,9+;;/m111../s1.
What are the key properties of cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide?
cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide has a molecular weight of 733.71 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide is sourced from PubChem (CID 161487616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).