diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate

C16H22O4 — CID 101111971

IUPACdiethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/C1CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H22O4/c1-4-11-16(14(17)19-5-2,15(18)20-6-3)12-7-8-13-9-10-13/h1,7-8,13H,5-6,9-12H2,2-3H3/b8-7+
InChIKeyTXSATBHTROSSQC-BQYQJAHWSA-N
MW278.35 g/mol
LogP2.48
Rot. Bonds8

About diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate

diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 101111971) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID101111971
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namediethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/C1CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H22O4/c1-4-11-16(14(17)19-5-2,15(18)20-6-3)12-7-8-13-9-10-13/h1,7-8,13H,5-6,9-12H2,2-3H3/b8-7+
InChIKeyTXSATBHTROSSQC-BQYQJAHWSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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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Related Compounds

Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-prop-2-enylpropanedioate
CID 15369600
Diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
CID 101198580
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198584
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
CID 102377337
Diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406
Diethyl 2-allyl-2-(prop-2-ynyl)malonate
CID 10988319

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate (CID 101111971) is diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C/C1CC1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is TXSATBHTROSSQC-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-11-16(14(17)19-5-2,15(18)20-6-3)12-7-8-13-9-10-13/h1,7-8,13H,5-6,9-12H2,2-3H3/b8-7+.
What are the key properties of diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate?
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 101111971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).