dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate

C12H20O5 — CID 134852980

IUPACdimethyl 2-(2-oxoethyl)-2-pentylpropanedioate
SMILESCCCCCC(CC=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-4-5-6-7-12(8-9-13,10(14)16-2)11(15)17-3/h9H,4-8H2,1-3H3
InChIKeyMWIVILMJNMRGIY-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.49
Rot. Bonds8

About dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate

dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate (PubChem CID 134852980) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-oxoethyl)-2-pentylpropanedioate
PubChem CID134852980
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedimethyl 2-(2-oxoethyl)-2-pentylpropanedioate
SMILESCCCCCC(CC=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-4-5-6-7-12(8-9-13,10(14)16-2)11(15)17-3/h9H,4-8H2,1-3H3
InChIKeyMWIVILMJNMRGIY-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate?
The IUPAC name of dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate (CID 134852980) is dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate?
The canonical SMILES for dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate is CCCCCC(CC=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate?
The InChIKey is MWIVILMJNMRGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-5-6-7-12(8-9-13,10(14)16-2)11(15)17-3/h9H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate?
dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-oxoethyl)-2-pentylpropanedioate is sourced from PubChem (CID 134852980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).