dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate

C14H22O5 — CID 11323184

IUPACdimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate
SMILESCOC(=O)C(CCC=C(C)C)(CC(C)=O)C(=O)OC
InChIInChI=1S/C14H22O5/c1-10(2)7-6-8-14(9-11(3)15,12(16)18-4)13(17)19-5/h7H,6,8-9H2,1-5H3
InChIKeyYRGASICYAPQXJS-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.04
Rot. Bonds7

About dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate

dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate (PubChem CID 11323184) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate
PubChem CID11323184
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namedimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate
SMILESCOC(=O)C(CCC=C(C)C)(CC(C)=O)C(=O)OC
InChIInChI=1S/C14H22O5/c1-10(2)7-6-8-14(9-11(3)15,12(16)18-4)13(17)19-5/h7H,6,8-9H2,1-5H3
InChIKeyYRGASICYAPQXJS-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate?
The IUPAC name of dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate (CID 11323184) is dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate is COC(=O)C(CCC=C(C)C)(CC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate?
The InChIKey is YRGASICYAPQXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-10(2)7-6-8-14(9-11(3)15,12(16)18-4)13(17)19-5/h7H,6,8-9H2,1-5H3.
What are the key properties of dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate?
dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate has a molecular weight of 270.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 11323184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).