diethyl propanedioate;3-methylpentane

C13H26O4 — CID 174912983

IUPACdiethyl propanedioate;3-methylpentane
SMILESCCC(C)CC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4.C6H14/c1-3-10-6(8)5-7(9)11-4-2;1-4-6(3)5-2/h3-5H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyAXBVTVWSCLPOCR-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.95
Rot. Bonds6

About diethyl propanedioate;3-methylpentane

diethyl propanedioate;3-methylpentane (PubChem CID 174912983) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is diethyl propanedioate;3-methylpentane.

Molecular Properties

Compound Namediethyl propanedioate;3-methylpentane
PubChem CID174912983
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Namediethyl propanedioate;3-methylpentane
SMILESCCC(C)CC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4.C6H14/c1-3-10-6(8)5-7(9)11-4-2;1-4-6(3)5-2/h3-5H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyAXBVTVWSCLPOCR-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl propanedioate;3-methylpentane 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

ethyl (3R)-3-methylpentanoate
CID 7567160
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate
CID 63898110
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382

Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;3-methylpentane?
The IUPAC name of diethyl propanedioate;3-methylpentane (CID 174912983) is diethyl propanedioate;3-methylpentane.
What is the SMILES notation for diethyl propanedioate;3-methylpentane?
The canonical SMILES for diethyl propanedioate;3-methylpentane is CCC(C)CC.CCOC(=O)CC(=O)OCC.
What is the InChIKey of diethyl propanedioate;3-methylpentane?
The InChIKey is AXBVTVWSCLPOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H14/c1-3-10-6(8)5-7(9)11-4-2;1-4-6(3)5-2/h3-5H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of diethyl propanedioate;3-methylpentane?
diethyl propanedioate;3-methylpentane has a molecular weight of 246.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;3-methylpentane is sourced from PubChem (CID 174912983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).