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

C13H18O5 — CID 16731628

IUPACtrans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C/[C@@H]1[C@@H](C=O)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-7-9-10(8-14)13(9,11(15)17-5-2)12(16)18-6-3/h4,7-10H,5-6H2,1-3H3/b7-4+/t9-,10-/m1/s1
InChIKeySKVYVOVROVLQIW-RGGXIFFLSA-N
MW254.28 g/mol
LogP1.12
Rot. Bonds6

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

trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 16731628) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID16731628
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nametrans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C/[C@@H]1[C@@H](C=O)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-7-9-10(8-14)13(9,11(15)17-5-2)12(16)18-6-3/h4,7-10H,5-6H2,1-3H3/b7-4+/t9-,10-/m1/s1
InChIKeySKVYVOVROVLQIW-RGGXIFFLSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.12
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-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate (CID 16731628) is trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,3R)-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)OCC)C(=O)OCC.
What is the InChIKey of trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is SKVYVOVROVLQIW-RGGXIFFLSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-7-9-10(8-14)13(9,11(15)17-5-2)12(16)18-6-3/h4,7-10H,5-6H2,1-3H3/b7-4+/t9-,10-/m1/s1.
What are the key properties of trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 16731628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).