dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate

C10H16O4 — CID 11052633

IUPACdimethyl 2-(3-methylbut-3-en-2-yl)propanedioate
SMILESC=C(C)C(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-6(2)7(3)8(9(11)13-4)10(12)14-5/h7-8H,1H2,2-5H3
InChIKeyZHLYKWAWXJUPFK-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.16
Rot. Bonds4

About dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate

dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate (PubChem CID 11052633) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbut-3-en-2-yl)propanedioate
PubChem CID11052633
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl 2-(3-methylbut-3-en-2-yl)propanedioate
SMILESC=C(C)C(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-6(2)7(3)8(9(11)13-4)10(12)14-5/h7-8H,1H2,2-5H3
InChIKeyZHLYKWAWXJUPFK-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.16
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-3-en-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate (CID 11052633) is dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate is C=C(C)C(C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate?
The InChIKey is ZHLYKWAWXJUPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-6(2)7(3)8(9(11)13-4)10(12)14-5/h7-8H,1H2,2-5H3.
What are the key properties of dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate?
dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbut-3-en-2-yl)propanedioate is sourced from PubChem (CID 11052633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).