dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate

C13H20O4 — CID 11983815

IUPACdimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-6-8-13(11(14)16-4,12(15)17-5)9-7-10(2)3/h6-7H,1,8-9H2,2-5H3
InChIKeyYHFGCXFKUXAORV-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds6

About dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate

dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate (PubChem CID 11983815) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate
PubChem CID11983815
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-6-8-13(11(14)16-4,12(15)17-5)9-7-10(2)3/h6-7H,1,8-9H2,2-5H3
InChIKeyYHFGCXFKUXAORV-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-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate (CID 11983815) is dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate is C=CCC(CC=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate?
The InChIKey is YHFGCXFKUXAORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-8-13(11(14)16-4,12(15)17-5)9-7-10(2)3/h6-7H,1,8-9H2,2-5H3.
What are the key properties of dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate 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-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11983815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).