dimethyl 2-prop-2-enyl-2-propylpropanedioate

C11H18O4 — CID 14950038

IUPACdimethyl 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5H,1,6-8H2,2-4H3
InChIKeyPERHRWUVKOMEGT-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About dimethyl 2-prop-2-enyl-2-propylpropanedioate

dimethyl 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 14950038) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-prop-2-enyl-2-propylpropanedioate
PubChem CID14950038
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5H,1,6-8H2,2-4H3
InChIKeyPERHRWUVKOMEGT-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
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-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of dimethyl 2-prop-2-enyl-2-propylpropanedioate (CID 14950038) is dimethyl 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for dimethyl 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for dimethyl 2-prop-2-enyl-2-propylpropanedioate is C=CCC(CCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is PERHRWUVKOMEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5H,1,6-8H2,2-4H3.
What are the key properties of dimethyl 2-prop-2-enyl-2-propylpropanedioate?
dimethyl 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 14950038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).