diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate

C17H32O6 — CID 59732132

IUPACdiethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate
SMILESCCOC(=O)C(CC(C)(C)C(C)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C17H32O6/c1-8-20-14(18)13(15(19)21-9-2)12-16(5,6)17(7,22-10-3)23-11-4/h13H,8-12H2,1-7H3
InChIKeyRWMFEJMQKMEQIY-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.93
Rot. Bonds11

About diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate

diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate (PubChem CID 59732132) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate
PubChem CID59732132
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Namediethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate
SMILESCCOC(=O)C(CC(C)(C)C(C)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C17H32O6/c1-8-20-14(18)13(15(19)21-9-2)12-16(5,6)17(7,22-10-3)23-11-4/h13H,8-12H2,1-7H3
InChIKeyRWMFEJMQKMEQIY-UHFFFAOYSA-N
XLogP2.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 76973343
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diethyl 2-(iodomethyl)propanedioate
CID 71339629
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CID 57141018
2,2-diethoxypentan-3-one
CID 163406008
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
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CID 59132263
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
CID 165001540
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate?
The IUPAC name of diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate (CID 59732132) is diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate.
What is the SMILES notation for diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate?
The canonical SMILES for diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate is CCOC(=O)C(CC(C)(C)C(C)(OCC)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate?
The InChIKey is RWMFEJMQKMEQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-8-20-14(18)13(15(19)21-9-2)12-16(5,6)17(7,22-10-3)23-11-4/h13H,8-12H2,1-7H3.
What are the key properties of diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate?
diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate has a molecular weight of 332.44 g/mol, XLogP of 2.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate is sourced from PubChem (CID 59732132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).