diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate

C15H26O6 — CID 22378551

IUPACdiethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate
SMILESCCCCC1COC(C(C(=O)OCC)C(=O)OCC)OC1
InChIInChI=1S/C15H26O6/c1-4-7-8-11-9-20-15(21-10-11)12(13(16)18-5-2)14(17)19-6-3/h11-12,15H,4-10H2,1-3H3
InChIKeyIAIKNCVUQYRWDH-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.91
Rot. Bonds8

About diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate

diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate (PubChem CID 22378551) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate
PubChem CID22378551
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Namediethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate
SMILESCCCCC1COC(C(C(=O)OCC)C(=O)OCC)OC1
InChIInChI=1S/C15H26O6/c1-4-7-8-11-9-20-15(21-10-11)12(13(16)18-5-2)14(17)19-6-3/h11-12,15H,4-10H2,1-3H3
InChIKeyIAIKNCVUQYRWDH-UHFFFAOYSA-N
XLogP1.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate 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

[5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
CID 20615265
ethyl N-(4-butylcyclohexyl)carbamate
CID 145473547
ethyl 3-oxo-2-(oxolan-2-yl)butanoate
CID 14416095
ethyl acetate;hexylcyclohexane
CID 23285784
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
ethyl 2-acetyl-5-cyclohexylpentanoate
CID 18370639
ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate
CID 24742803
[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 162548246
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate
CID 139765514
3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate
CID 54118062
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate (CID 22378551) is diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate is CCCCC1COC(C(C(=O)OCC)C(=O)OCC)OC1.
What is the InChIKey of diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate?
The InChIKey is IAIKNCVUQYRWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-4-7-8-11-9-20-15(21-10-11)12(13(16)18-5-2)14(17)19-6-3/h11-12,15H,4-10H2,1-3H3.
What are the key properties of diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate?
diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate has a molecular weight of 302.37 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate is sourced from PubChem (CID 22378551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).