1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate

C11H17O8P — CID 59027122

IUPAC1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OCC)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C11H17O8P/c1-3-8-7-11(8,9(12)17-4-2)10(13)18-5-6-19-20(14,15)16/h3,8H,1,4-7H2,2H3,(H2,14,15,16)
InChIKeyXQOVJZSEUBZJDT-UHFFFAOYSA-N
MW308.22 g/mol
LogP0.39
Rot. Bonds8

About 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate

1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate (PubChem CID 59027122) has the molecular formula C11H17O8P and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
PubChem CID59027122
Molecular FormulaC11H17O8P
Molecular Weight308.22 g/mol
Exact Mass308.07
IUPAC Name1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OCC)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C11H17O8P/c1-3-8-7-11(8,9(12)17-4-2)10(13)18-5-6-19-20(14,15)16/h3,8H,1,4-7H2,2H3,(H2,14,15,16)
InChIKeyXQOVJZSEUBZJDT-UHFFFAOYSA-N
XLogP0.39
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis[2-(2-ethoxyethoxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 57266237
1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 159587669
1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240325
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240411
benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
CID 20504379
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825
[(1S,2S)-2-ethenyl-1-methylcyclopropyl]-ethoxyphosphinic acid
CID 58212588
ethyl 4-ethenyl-2,2,3-trifluorooxolane-3-carboxylate
CID 10585207

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate (CID 59027122) is 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate is C=CC1CC1(C(=O)OCC)C(=O)OCCOP(=O)(O)O.
What is the InChIKey of 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate?
The InChIKey is XQOVJZSEUBZJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O8P/c1-3-8-7-11(8,9(12)17-4-2)10(13)18-5-6-19-20(14,15)16/h3,8H,1,4-7H2,2H3,(H2,14,15,16).
What are the key properties of 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate?
1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate has a molecular weight of 308.22 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 59027122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).