dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate

C13H18O4 — CID 135057163

IUPACdimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate
SMILESC=CC(C)C(CC#CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O4/c1-6-8-9-13(10(3)7-2,11(14)16-4)12(15)17-5/h7,10H,2,9H2,1,3-5H3
InChIKeyRJGMIHZVCUFGOD-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.55
Rot. Bonds5

About dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate

dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate (PubChem CID 135057163) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate
PubChem CID135057163
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate
SMILESC=CC(C)C(CC#CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O4/c1-6-8-9-13(10(3)7-2,11(14)16-4)12(15)17-5/h7,10H,2,9H2,1,3-5H3
InChIKeyRJGMIHZVCUFGOD-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.55
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

1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Dimethyl diallylmalonate
CID 3084608
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
Dimethyl 2-(1',1'-dimethylallyl)malonate
CID 10910529
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
Methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
CID 14056978
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
Diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate (CID 135057163) is dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate is C=CC(C)C(CC#CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate?
The InChIKey is RJGMIHZVCUFGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-8-9-13(10(3)7-2,11(14)16-4)12(15)17-5/h7,10H,2,9H2,1,3-5H3.
What are the key properties of dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate?
dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate has a molecular weight of 238.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate is sourced from PubChem (CID 135057163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).