dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate

C16H20O5 — CID 102009560

IUPACdimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/[C@@H]1C[C@H]1C=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H20O5/c1-4-5-8-16(14(18)20-2,15(19)21-3)9-6-7-12-10-13(12)11-17/h6-7,11-13H,8-10H2,1-3H3/b7-6+/t12-,13+/m1/s1
InChIKeyOFLLELULFWYDDG-VWWYUBIBSA-N
MW292.33 g/mol
LogP1.51
Rot. Bonds7

About dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate

dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate (PubChem CID 102009560) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate
PubChem CID102009560
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/[C@@H]1C[C@H]1C=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H20O5/c1-4-5-8-16(14(18)20-2,15(19)21-3)9-6-7-12-10-13(12)11-17/h6-7,11-13H,8-10H2,1-3H3/b7-6+/t12-,13+/m1/s1
InChIKeyOFLLELULFWYDDG-VWWYUBIBSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate with MolForge

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Related Compounds

dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate
CID 101056030
dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate
CID 100994789
trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
CID 101012124
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
CID 100942599
tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
CID 139257440
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 102055412
dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate
CID 135073665
dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 12046805
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate (CID 102009560) is dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate is CC#CCC(C/C=C/[C@@H]1C[C@H]1C=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate?
The InChIKey is OFLLELULFWYDDG-VWWYUBIBSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-5-8-16(14(18)20-2,15(19)21-3)9-6-7-12-10-13(12)11-17/h6-7,11-13H,8-10H2,1-3H3/b7-6+/t12-,13+/m1/s1.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate has a molecular weight of 292.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 102009560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).