dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate

C11H14O4 — CID 11095879

IUPACdimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
SMILESC=C/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H14O4/c1-4-5-6-8-7-11(8,9(12)14-2)10(13)15-3/h4-6,8H,1,7H2,2-3H3/b6-5+
InChIKeyCVSJBQYWKIOWPU-AATRIKPKSA-N
MW210.23 g/mol
LogP1.08
Rot. Bonds4

About dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate (PubChem CID 11095879) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
PubChem CID11095879
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namedimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
SMILESC=C/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H14O4/c1-4-5-6-8-7-11(8,9(12)14-2)10(13)15-3/h4-6,8H,1,7H2,2-3H3/b6-5+
InChIKeyCVSJBQYWKIOWPU-AATRIKPKSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-vinylcyclopropane-1,1-dicarboxylate
CID 111025
1,1-Dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
diethyl (2R)-2-ethenylcyclopropane-1,1-dicarboxylate
CID 640069
dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 14245368
Dimethyl bicyclo[3.1.0]hex-2-ene-6,6-dicarboxylate
CID 320841
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
CID 12772403
dimethyl 2-[(E)-3-cyclopropyl-2-methylprop-2-enyl]-2-prop-2-enylpropanedioate
CID 101945243
dimethyl 2-but-3-enyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate
CID 101945244
1,1-Cyclopropanedicarboxylic acid, 2-ethenyl-, dimethyl ester, (R)-
CID 10330021
2-Vinylcyclopropane-1,1-dicarboxylic acid monomethyl ester
CID 10855915
1,1-Cyclopropanedicarboxylic acid, 2-ethenyl-, dimethyl ester, (S)-
CID 11819718

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate (CID 11095879) is dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate is C=C/C=C/C1CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is CVSJBQYWKIOWPU-AATRIKPKSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-6-8-7-11(8,9(12)14-2)10(13)15-3/h4-6,8H,1,7H2,2-3H3/b6-5+.
What are the key properties of dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1E)-buta-1,3-dienyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11095879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).