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

C12H16O4 — CID 14023124

IUPACdimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O4/c1-4-5-6-7-9-8-12(9,10(13)15-2)11(14)16-3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKeyJJCMDTKKFBSMST-YTXTXJHMSA-N
MW224.26 g/mol
LogP1.47
Rot. Bonds4

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

dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate (PubChem CID 14023124) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
PubChem CID14023124
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O4/c1-4-5-6-7-9-8-12(9,10(13)15-2)11(14)16-3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKeyJJCMDTKKFBSMST-YTXTXJHMSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate (CID 14023124) is dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate is C/C=C/C=C/C1CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is JJCMDTKKFBSMST-YTXTXJHMSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-7-9-8-12(9,10(13)15-2)11(14)16-3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+.
What are the key properties of dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 14023124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).