diethyl 2-(2-methylpropyl)-2-pentylpropanedioate

C16H30O4 — CID 103972771

IUPACdiethyl 2-(2-methylpropyl)-2-pentylpropanedioate
SMILESCCCCCC(CC(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-6-9-10-11-16(12-13(4)5,14(17)19-7-2)15(18)20-8-3/h13H,6-12H2,1-5H3
InChIKeyFBUUMZRICVSIQL-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds10

About diethyl 2-(2-methylpropyl)-2-pentylpropanedioate

diethyl 2-(2-methylpropyl)-2-pentylpropanedioate (PubChem CID 103972771) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)-2-pentylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropyl)-2-pentylpropanedioate
PubChem CID103972771
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namediethyl 2-(2-methylpropyl)-2-pentylpropanedioate
SMILESCCCCCC(CC(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-6-9-10-11-16(12-13(4)5,14(17)19-7-2)15(18)20-8-3/h13H,6-12H2,1-5H3
InChIKeyFBUUMZRICVSIQL-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(2-methylpropyl)-2-pentylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropyl)-2-pentylpropanedioate?
The IUPAC name of diethyl 2-(2-methylpropyl)-2-pentylpropanedioate (CID 103972771) is diethyl 2-(2-methylpropyl)-2-pentylpropanedioate.
What is the SMILES notation for diethyl 2-(2-methylpropyl)-2-pentylpropanedioate?
The canonical SMILES for diethyl 2-(2-methylpropyl)-2-pentylpropanedioate is CCCCCC(CC(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylpropyl)-2-pentylpropanedioate?
The InChIKey is FBUUMZRICVSIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-9-10-11-16(12-13(4)5,14(17)19-7-2)15(18)20-8-3/h13H,6-12H2,1-5H3.
What are the key properties of diethyl 2-(2-methylpropyl)-2-pentylpropanedioate?
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropyl)-2-pentylpropanedioate is sourced from PubChem (CID 103972771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).