diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate

C12H18O4 — CID 10036641

IUPACdiethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C\[C@@H]1CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-7-9-8-12(9,10(13)15-5-2)11(14)16-6-3/h4,7,9H,5-6,8H2,1-3H3/b7-4-/t9-/m1/s1
InChIKeyBJZZDAZTQSOTAM-WQAKUFEDSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds5

About diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate

diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 10036641) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID10036641
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESC/C=C\[C@@H]1CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-7-9-8-12(9,10(13)15-5-2)11(14)16-6-3/h4,7,9H,5-6,8H2,1-3H3/b7-4-/t9-/m1/s1
InChIKeyBJZZDAZTQSOTAM-WQAKUFEDSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate (CID 10036641) is diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate is C/C=C\[C@@H]1CC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is BJZZDAZTQSOTAM-WQAKUFEDSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-9-8-12(9,10(13)15-5-2)11(14)16-6-3/h4,7,9H,5-6,8H2,1-3H3/b7-4-/t9-/m1/s1.
What are the key properties of diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate?
diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(Z)-prop-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10036641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).