dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate

C15H20O4 — CID 10901478

IUPACdimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/C1CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H20O4/c1-4-5-10-15(13(16)18-2,14(17)19-3)11-6-7-12-8-9-12/h6-7,12H,8-11H2,1-3H3/b7-6+
InChIKeyXKCXQEXJXLDRSR-VOTSOKGWSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds6

About dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate

dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate (PubChem CID 10901478) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate
PubChem CID10901478
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/C1CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H20O4/c1-4-5-10-15(13(16)18-2,14(17)19-3)11-6-7-12-8-9-12/h6-7,12H,8-11H2,1-3H3/b7-6+
InChIKeyXKCXQEXJXLDRSR-VOTSOKGWSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate (CID 10901478) is dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate is CC#CCC(C/C=C/C1CC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate?
The InChIKey is XKCXQEXJXLDRSR-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-5-10-15(13(16)18-2,14(17)19-3)11-6-7-12-8-9-12/h6-7,12H,8-11H2,1-3H3/b7-6+.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate is sourced from PubChem (CID 10901478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).