trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate

C19H24O4 — CID 101382561

IUPACtrans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](/C=C/c2ccccc2)[C@@H]1CC
InChIInChI=1S/C19H24O4/c1-4-15-16(13-12-14-10-8-7-9-11-14)19(15,17(20)22-5-2)18(21)23-6-3/h7-13,15-16H,4-6H2,1-3H3/b13-12+/t15-,16-/m0/s1
InChIKeyQSAKCGFNOLEJFN-XADBSNKSSA-N
MW316.40 g/mol
LogP3.47
Rot. Bonds7

About trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate

trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate (PubChem CID 101382561) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
PubChem CID101382561
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nametrans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](/C=C/c2ccccc2)[C@@H]1CC
InChIInChI=1S/C19H24O4/c1-4-15-16(13-12-14-10-8-7-9-11-14)19(15,17(20)22-5-2)18(21)23-6-3/h7-13,15-16H,4-6H2,1-3H3/b13-12+/t15-,16-/m0/s1
InChIKeyQSAKCGFNOLEJFN-XADBSNKSSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate (CID 101382561) is trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](/C=C/c2ccccc2)[C@@H]1CC.
What is the InChIKey of trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is QSAKCGFNOLEJFN-XADBSNKSSA-N. The full InChI is InChI=1S/C19H24O4/c1-4-15-16(13-12-14-10-8-7-9-11-14)19(15,17(20)22-5-2)18(21)23-6-3/h7-13,15-16H,4-6H2,1-3H3/b13-12+/t15-,16-/m0/s1.
What are the key properties of trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate?
trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 101382561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).