dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate

C13H20O4 — CID 544267

IUPACdimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(CC(=C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-9(2)7-13(8-10(3)4,11(14)16-5)12(15)17-6/h1,3,7-8H2,2,4-6H3
InChIKeyAZBJEZXDNKPKKV-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds6

About dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate

dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate (PubChem CID 544267) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate
PubChem CID544267
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(CC(=C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-9(2)7-13(8-10(3)4,11(14)16-5)12(15)17-6/h1,3,7-8H2,2,4-6H3
InChIKeyAZBJEZXDNKPKKV-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate?
The IUPAC name of dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate (CID 544267) is dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate is C=C(C)CC(CC(=C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate?
The InChIKey is AZBJEZXDNKPKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)7-13(8-10(3)4,11(14)16-5)12(15)17-6/h1,3,7-8H2,2,4-6H3.
What are the key properties of dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate?
dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(2-methylprop-2-enyl)propanedioate is sourced from PubChem (CID 544267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).