dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate

C13H24O4 — CID 42552953

IUPACdimethyl 2-(3-ethyl-3-methylpentyl)propanedioate
SMILESCCC(C)(CC)CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3
InChIKeyAIUDWMLXCFRVDR-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.56
Rot. Bonds7

About dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate

dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate (PubChem CID 42552953) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-ethyl-3-methylpentyl)propanedioate
PubChem CID42552953
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namedimethyl 2-(3-ethyl-3-methylpentyl)propanedioate
SMILESCCC(C)(CC)CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3
InChIKeyAIUDWMLXCFRVDR-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate?
The IUPAC name of dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate (CID 42552953) is dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate is CCC(C)(CC)CCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate?
The InChIKey is AIUDWMLXCFRVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3.
What are the key properties of dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate?
dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate is sourced from PubChem (CID 42552953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).