bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate

C13H12O4 — CID 11806522

IUPACbis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESC#CCOC(=O)C1=C(C(=O)OCC#C)C1(C)C
InChIInChI=1S/C13H12O4/c1-5-7-16-11(14)9-10(13(9,3)4)12(15)17-8-6-2/h1-2H,7-8H2,3-4H3
InChIKeyMKZATWXCCLDTPX-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.68
Rot. Bonds4

About bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate

bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 11806522) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID11806522
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Namebis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESC#CCOC(=O)C1=C(C(=O)OCC#C)C1(C)C
InChIInChI=1S/C13H12O4/c1-5-7-16-11(14)9-10(13(9,3)4)12(15)17-8-6-2/h1-2H,7-8H2,3-4H3
InChIKeyMKZATWXCCLDTPX-UHFFFAOYSA-N
XLogP0.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopropene-1,2-dicarboxylic acid, 3,3-dimethyl-, dimethyl ester
CID 11816262
Bis(2,2,2-trifluoroethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 102305684
Bis(2-methoxyethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10956648
1-O-methyl 2-O-prop-2-enyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11745884
Dipropyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11746732
Ditert-butyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 15189596
Diethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 86198726
Prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 163781203
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10859024
Bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10915984
Bis(3-methylbut-2-enyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10946265
2-O-(2-methoxyethyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10998750

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 11806522) is bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate is C#CCOC(=O)C1=C(C(=O)OCC#C)C1(C)C.
What is the InChIKey of bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is MKZATWXCCLDTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-5-7-16-11(14)9-10(13(9,3)4)12(15)17-8-6-2/h1-2H,7-8H2,3-4H3.
What are the key properties of bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 232.23 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 11806522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).