dimethyl 2-tert-butyl-3-methylidenebutanedioate

C11H18O4 — CID 11806056

IUPACdimethyl 2-tert-butyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(C)(C)C
InChIInChI=1S/C11H18O4/c1-7(9(12)14-5)8(10(13)15-6)11(2,3)4/h8H,1H2,2-6H3
InChIKeyQPOZTMCBSLXAFP-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.55
Rot. Bonds3

About dimethyl 2-tert-butyl-3-methylidenebutanedioate

dimethyl 2-tert-butyl-3-methylidenebutanedioate (PubChem CID 11806056) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 2-tert-butyl-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl 2-tert-butyl-3-methylidenebutanedioate
PubChem CID11806056
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 2-tert-butyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(C)(C)C
InChIInChI=1S/C11H18O4/c1-7(9(12)14-5)8(10(13)15-6)11(2,3)4/h8H,1H2,2-6H3
InChIKeyQPOZTMCBSLXAFP-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-tert-butyl-3-methylidenebutanedioate?
The IUPAC name of dimethyl 2-tert-butyl-3-methylidenebutanedioate (CID 11806056) is dimethyl 2-tert-butyl-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl 2-tert-butyl-3-methylidenebutanedioate?
The canonical SMILES for dimethyl 2-tert-butyl-3-methylidenebutanedioate is C=C(C(=O)OC)C(C(=O)OC)C(C)(C)C.
What is the InChIKey of dimethyl 2-tert-butyl-3-methylidenebutanedioate?
The InChIKey is QPOZTMCBSLXAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(9(12)14-5)8(10(13)15-6)11(2,3)4/h8H,1H2,2-6H3.
What are the key properties of dimethyl 2-tert-butyl-3-methylidenebutanedioate?
dimethyl 2-tert-butyl-3-methylidenebutanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-tert-butyl-3-methylidenebutanedioate is sourced from PubChem (CID 11806056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).