dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate

C13H18O4 — CID 11955056

IUPACdimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O4/c1-5-7-8-10-13(9-6-2,11(14)16-3)12(15)17-4/h6H,2,5,9-10H2,1,3-4H3
InChIKeyQDZTXPQQXZWVOE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds5

About dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate

dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate (PubChem CID 11955056) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
PubChem CID11955056
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O4/c1-5-7-8-10-13(9-6-2,11(14)16-3)12(15)17-4/h6H,2,5,9-10H2,1,3-4H3
InChIKeyQDZTXPQQXZWVOE-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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 diallylmalonate
CID 76664
Diethyl 2-allyl-2-methylmalonate
CID 4383937
Dimethyl diallylmalonate
CID 3084608
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
Diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 102055412
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
Diethyl bis(2,3-butadienyl)malonate
CID 11414389
Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate (CID 11955056) is dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate is C=CCC(CC#CCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate?
The InChIKey is QDZTXPQQXZWVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-7-8-10-13(9-6-2,11(14)16-3)12(15)17-4/h6H,2,5,9-10H2,1,3-4H3.
What are the key properties of dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate?
dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11955056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).