dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate

C17H24O5 — CID 100994789

IUPACdimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/C1(OCC)CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O5/c1-5-7-10-17(14(18)20-3,15(19)21-4)11-8-9-16(12-13-16)22-6-2/h8-9H,6,10-13H2,1-4H3/b9-8+
InChIKeyGSIIRNOENSPUKT-CMDGGOBGSA-N
MW308.37 g/mol
LogP2.25
Rot. Bonds8

About dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate

dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate (PubChem CID 100994789) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate
PubChem CID100994789
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namedimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate
SMILESCC#CCC(C/C=C/C1(OCC)CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O5/c1-5-7-10-17(14(18)20-3,15(19)21-4)11-8-9-16(12-13-16)22-6-2/h8-9H,6,10-13H2,1-4H3/b9-8+
InChIKeyGSIIRNOENSPUKT-CMDGGOBGSA-N
XLogP2.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.25
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': '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-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate (CID 100994789) is dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate is CC#CCC(C/C=C/C1(OCC)CC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate?
The InChIKey is GSIIRNOENSPUKT-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-7-10-17(14(18)20-3,15(19)21-4)11-8-9-16(12-13-16)22-6-2/h8-9H,6,10-13H2,1-4H3/b9-8+.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate has a molecular weight of 308.37 g/mol, XLogP of 2.25, 8 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-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 100994789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).