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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Related Compounds

ethyl acetate;stilbene
CID 159556390
cis-dimethyl (2R,3S)-2-methyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 15348856
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl carbamate;stilbene
CID 175156091
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate
CID 102053958
ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate
CID 91748647

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).