1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate

C11H12O4 — CID 102305685

IUPAC1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESC#CCOC(=O)C1=C(C(=O)OC)C1(C)C
InChIInChI=1S/C11H12O4/c1-5-6-15-10(13)8-7(9(12)14-4)11(8,2)3/h1H,6H2,2-4H3
InChIKeyQKHJKWODIIMEME-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.67
Rot. Bonds3

About 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate

1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 102305685) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID102305685
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESC#CCOC(=O)C1=C(C(=O)OC)C1(C)C
InChIInChI=1S/C11H12O4/c1-5-6-15-10(13)8-7(9(12)14-4)11(8,2)3/h1H,6H2,2-4H3
InChIKeyQKHJKWODIIMEME-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.67
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 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 102305685) is 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate is C#CCOC(=O)C1=C(C(=O)OC)C1(C)C.
What is the InChIKey of 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is QKHJKWODIIMEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-5-6-15-10(13)8-7(9(12)14-4)11(8,2)3/h1H,6H2,2-4H3.
What are the key properties of 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 102305685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).