trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate

C11H14O5 — CID 134962433

IUPACtrans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C/[C@H]1[C@H](C=O)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H14O5/c1-4-5-7-8(6-12)11(7,9(13)15-2)10(14)16-3/h4-8H,1-3H3/b5-4+/t7-,8-/m0/s1
InChIKeyFHEVGJPIHYNHFD-VEVSIANRSA-N
MW226.23 g/mol
LogP0.34
Rot. Bonds4

About trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate

trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 134962433) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID134962433
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nametrans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C/[C@H]1[C@H](C=O)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H14O5/c1-4-5-7-8(6-12)11(7,9(13)15-2)10(14)16-3/h4-8H,1-3H3/b5-4+/t7-,8-/m0/s1
InChIKeyFHEVGJPIHYNHFD-VEVSIANRSA-N
XLogP0.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate (CID 134962433) is trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate is C/C=C/[C@H]1[C@H](C=O)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is FHEVGJPIHYNHFD-VEVSIANRSA-N. The full InChI is InChI=1S/C11H14O5/c1-4-5-7-8(6-12)11(7,9(13)15-2)10(14)16-3/h4-8H,1-3H3/b5-4+/t7-,8-/m0/s1.
What are the key properties of trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (2S,3S)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 134962433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).