diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate

C15H22O4 — CID 11219327

IUPACdiethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h1,9H,7-8,10-11H2,2-5H3
InChIKeyHHEMGPRWLGSTRK-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds7

About diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate

diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate (PubChem CID 11219327) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate
PubChem CID11219327
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h1,9H,7-8,10-11H2,2-5H3
InChIKeyHHEMGPRWLGSTRK-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
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

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
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
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
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
Dimethyl 2-allyl-2-(prop-2-yn-1-yl)malonate
CID 10878413

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate (CID 11219327) is diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate is C#CCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate?
The InChIKey is HHEMGPRWLGSTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h1,9H,7-8,10-11H2,2-5H3.
What are the key properties of diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate?
diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11219327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).