bis(2,2-diethoxyethyl) pentanedioate

C17H32O8 — CID 88692204

IUPACbis(2,2-diethoxyethyl) pentanedioate
SMILESCCOC(COC(=O)CCCC(=O)OCC(OCC)OCC)OCC
InChIInChI=1S/C17H32O8/c1-5-20-16(21-6-2)12-24-14(18)10-9-11-15(19)25-13-17(22-7-3)23-8-4/h16-17H,5-13H2,1-4H3
InChIKeyNQKOMIUCHHZHFV-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.04
Rot. Bonds16

About bis(2,2-diethoxyethyl) pentanedioate

bis(2,2-diethoxyethyl) pentanedioate (PubChem CID 88692204) has the molecular formula C17H32O8 and a molecular weight of 364.44 g/mol. Its IUPAC name is bis(2,2-diethoxyethyl) pentanedioate.

Molecular Properties

Compound Namebis(2,2-diethoxyethyl) pentanedioate
PubChem CID88692204
Molecular FormulaC17H32O8
Molecular Weight364.44 g/mol
Exact Mass364.21
IUPAC Namebis(2,2-diethoxyethyl) pentanedioate
SMILESCCOC(COC(=O)CCCC(=O)OCC(OCC)OCC)OCC
InChIInChI=1S/C17H32O8/c1-5-20-16(21-6-2)12-24-14(18)10-9-11-15(19)25-13-17(22-7-3)23-8-4/h16-17H,5-13H2,1-4H3
InChIKeyNQKOMIUCHHZHFV-UHFFFAOYSA-N
XLogP2.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxyethyl tetradecanoate
CID 156620968
bis(2,2-dimethoxyethyl) pentanedioate
CID 88691343
2,2-diethoxyethyl butanoate;2-oxoethyl butanoate
CID 161030797
bis(4,4-diethoxybutyl) heptanedioate
CID 139990604
2-(2-ethoxypropoxy)propyl pentanoate
CID 87425057
diethyl hexanedioate
CID 160747628
bis(2-hydroxybutyl) hexanedioate
CID 54127903
9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid
CID 141254740
diethyl icosanedioate
CID 5058538
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307

Frequently Asked Questions

What is the IUPAC name of bis(2,2-diethoxyethyl) pentanedioate?
The IUPAC name of bis(2,2-diethoxyethyl) pentanedioate (CID 88692204) is bis(2,2-diethoxyethyl) pentanedioate.
What is the SMILES notation for bis(2,2-diethoxyethyl) pentanedioate?
The canonical SMILES for bis(2,2-diethoxyethyl) pentanedioate is CCOC(COC(=O)CCCC(=O)OCC(OCC)OCC)OCC.
What is the InChIKey of bis(2,2-diethoxyethyl) pentanedioate?
The InChIKey is NQKOMIUCHHZHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O8/c1-5-20-16(21-6-2)12-24-14(18)10-9-11-15(19)25-13-17(22-7-3)23-8-4/h16-17H,5-13H2,1-4H3.
What are the key properties of bis(2,2-diethoxyethyl) pentanedioate?
bis(2,2-diethoxyethyl) pentanedioate has a molecular weight of 364.44 g/mol, XLogP of 2.04, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-diethoxyethyl) pentanedioate is sourced from PubChem (CID 88692204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).