dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate

C17H22O5 — CID 134949649

IUPACdimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate
SMILESC=CCCC1=C(C(=O)OC)C(=O)C(C(=O)OC)C[C@@H]1CC=C
InChIInChI=1S/C17H22O5/c1-5-7-9-12-11(8-6-2)10-13(16(19)21-3)15(18)14(12)17(20)22-4/h5-6,11,13H,1-2,7-10H2,3-4H3/t11-,13?/m0/s1
InChIKeyTZQIRKDRNDAGCJ-AMGKYWFPSA-N
MW306.36 g/mol
LogP2.38
Rot. Bonds7

About dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate

dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate (PubChem CID 134949649) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate
PubChem CID134949649
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate
SMILESC=CCCC1=C(C(=O)OC)C(=O)C(C(=O)OC)C[C@@H]1CC=C
InChIInChI=1S/C17H22O5/c1-5-7-9-12-11(8-6-2)10-13(16(19)21-3)15(18)14(12)17(20)22-4/h5-6,11,13H,1-2,7-10H2,3-4H3/t11-,13?/m0/s1
InChIKeyTZQIRKDRNDAGCJ-AMGKYWFPSA-N
XLogP2.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate (CID 134949649) is dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate is C=CCCC1=C(C(=O)OC)C(=O)C(C(=O)OC)C[C@@H]1CC=C.
What is the InChIKey of dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is TZQIRKDRNDAGCJ-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H22O5/c1-5-7-9-12-11(8-6-2)10-13(16(19)21-3)15(18)14(12)17(20)22-4/h5-6,11,13H,1-2,7-10H2,3-4H3/t11-,13?/m0/s1.
What are the key properties of dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate?
dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5S)-4-but-3-enyl-2-oxo-5-prop-2-enylcyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 134949649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).