ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate

C16H24O5 — CID 138967112

IUPACethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate
SMILESCCOC(=O)/C=C/[C@@H]1CCC[C@H]1C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-4-20-14(18)10-9-12-7-6-8-13(12)15(11(3)17)16(19)21-5-2/h9-10,12-13,15H,4-8H2,1-3H3/b10-9+/t12-,13+,15?/m0/s1
InChIKeyITANNZDDQGSKNK-IEEJQKQXSA-N
MW296.36 g/mol
LogP2.29
Rot. Bonds7

About ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate

ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate (PubChem CID 138967112) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate
PubChem CID138967112
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate
SMILESCCOC(=O)/C=C/[C@@H]1CCC[C@H]1C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-4-20-14(18)10-9-12-7-6-8-13(12)15(11(3)17)16(19)21-5-2/h9-10,12-13,15H,4-8H2,1-3H3/b10-9+/t12-,13+,15?/m0/s1
InChIKeyITANNZDDQGSKNK-IEEJQKQXSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate (CID 138967112) is ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate is CCOC(=O)/C=C/[C@@H]1CCC[C@H]1C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate?
The InChIKey is ITANNZDDQGSKNK-IEEJQKQXSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-20-14(18)10-9-12-7-6-8-13(12)15(11(3)17)16(19)21-5-2/h9-10,12-13,15H,4-8H2,1-3H3/b10-9+/t12-,13+,15?/m0/s1.
What are the key properties of ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate?
ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate has a molecular weight of 296.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate is sourced from PubChem (CID 138967112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).