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

C16H22O4 — CID 15191116

IUPACdimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate
SMILESCC#CCC(C/C=C(\C)C1CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O4/c1-5-6-10-16(14(17)19-3,15(18)20-4)11-9-12(2)13-7-8-13/h9,13H,7-8,10-11H2,1-4H3/b12-9+
InChIKeyJNJNMVFXAMTIHQ-FMIVXFBMSA-N
MW278.35 g/mol
LogP2.48
Rot. Bonds6

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

dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate (PubChem CID 15191116) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate
PubChem CID15191116
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate
SMILESCC#CCC(C/C=C(\C)C1CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O4/c1-5-6-10-16(14(17)19-3,15(18)20-4)11-9-12(2)13-7-8-13/h9,13H,7-8,10-11H2,1-4H3/b12-9+
InChIKeyJNJNMVFXAMTIHQ-FMIVXFBMSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.48
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-cyclopropylbut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate (CID 15191116) is dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate is CC#CCC(C/C=C(\C)C1CC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate?
The InChIKey is JNJNMVFXAMTIHQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-6-10-16(14(17)19-3,15(18)20-4)11-9-12(2)13-7-8-13/h9,13H,7-8,10-11H2,1-4H3/b12-9+.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(E)-3-cyclopropylbut-2-enyl]propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.48, 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-cyclopropylbut-2-enyl]propanedioate is sourced from PubChem (CID 15191116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).