dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate

C12H20O4 — CID 14950032

IUPACdimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O4/c1-6-7-12(8-9(2)3,10(13)15-4)11(14)16-5/h6,9H,1,7-8H2,2-5H3
InChIKeyXFCCOFPTBRSMHW-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.94
Rot. Bonds6

About dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate

dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate (PubChem CID 14950032) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate
PubChem CID14950032
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O4/c1-6-7-12(8-9(2)3,10(13)15-4)11(14)16-5/h6,9H,1,7-8H2,2-5H3
InChIKeyXFCCOFPTBRSMHW-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.94
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-methylpropyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate (CID 14950032) is dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate is C=CCC(CC(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate?
The InChIKey is XFCCOFPTBRSMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-7-12(8-9(2)3,10(13)15-4)11(14)16-5/h6,9H,1,7-8H2,2-5H3.
What are the key properties of dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate has a molecular weight of 228.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 14950032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).