dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate

C14H20O4 — CID 11161087

IUPACdimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate
SMILESC=C(C)CC(CC#CCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-6-7-8-9-14(10-11(2)3,12(15)17-4)13(16)18-5/h2,6,9-10H2,1,3-5H3
InChIKeyVEADRMXAFRHVIA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds5

About dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate

dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate (PubChem CID 11161087) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate
PubChem CID11161087
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate
SMILESC=C(C)CC(CC#CCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-6-7-8-9-14(10-11(2)3,12(15)17-4)13(16)18-5/h2,6,9-10H2,1,3-5H3
InChIKeyVEADRMXAFRHVIA-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
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

Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
Diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
CID 101198580
Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
CID 239611
Diethyl bis(2-methylprop-2-en-1-yl)propanedioate
CID 240537
Diethyl 2-allyl-2-(2-methylallyl)malonate
CID 251069
Diethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11184314
Diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
CID 11414136
Diethyl 2-but-3-enyl-2-but-2-ynylpropanedioate
CID 9970154
Diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate
CID 10858414
Dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11127934
Dimethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 11127938

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate (CID 11161087) is dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate is C=C(C)CC(CC#CCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate?
The InChIKey is VEADRMXAFRHVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-7-8-9-14(10-11(2)3,12(15)17-4)13(16)18-5/h2,6,9-10H2,1,3-5H3.
What are the key properties of dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate?
dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate is sourced from PubChem (CID 11161087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).