dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate

C11H18O4 — CID 134872921

IUPACdimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(C)C
InChIInChI=1S/C11H18O4/c1-6-7-11(8(2)3,9(12)14-4)10(13)15-5/h6,8H,1,7H2,2-5H3
InChIKeyPMRKWKBTYMXQBZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.55
Rot. Bonds5

About dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate

dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate (PubChem CID 134872921) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate
PubChem CID134872921
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(C)C
InChIInChI=1S/C11H18O4/c1-6-7-11(8(2)3,9(12)14-4)10(13)15-5/h6,8H,1,7H2,2-5H3
InChIKeyPMRKWKBTYMXQBZ-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': '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-propan-2-yl-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate (CID 134872921) is dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate?
The InChIKey is PMRKWKBTYMXQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-7-11(8(2)3,9(12)14-4)10(13)15-5/h6,8H,1,7H2,2-5H3.
What are the key properties of dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate?
dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propan-2-yl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 134872921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).