bis(1,2,2,2-tetraethoxyethyl) pentanedioate

C25H48O12 — CID 141440547

IUPACbis(1,2,2,2-tetraethoxyethyl) pentanedioate
SMILESCCOC(OC(=O)CCCC(=O)OC(OCC)C(OCC)(OCC)OCC)C(OCC)(OCC)OCC
InChIInChI=1S/C25H48O12/c1-9-28-22(24(30-11-3,31-12-4)32-13-5)36-20(26)18-17-19-21(27)37-23(29-10-2)25(33-14-6,34-15-7)35-16-8/h22-23H,9-19H2,1-8H3
InChIKeyBEDLPDOZMZMDIJ-UHFFFAOYSA-N
MW540.65 g/mol
LogP3.49
Rot. Bonds24

About bis(1,2,2,2-tetraethoxyethyl) pentanedioate

bis(1,2,2,2-tetraethoxyethyl) pentanedioate (PubChem CID 141440547) has the molecular formula C25H48O12 and a molecular weight of 540.65 g/mol. Its IUPAC name is bis(1,2,2,2-tetraethoxyethyl) pentanedioate.

Molecular Properties

Compound Namebis(1,2,2,2-tetraethoxyethyl) pentanedioate
PubChem CID141440547
Molecular FormulaC25H48O12
Molecular Weight540.65 g/mol
Exact Mass540.31
IUPAC Namebis(1,2,2,2-tetraethoxyethyl) pentanedioate
SMILESCCOC(OC(=O)CCCC(=O)OC(OCC)C(OCC)(OCC)OCC)C(OCC)(OCC)OCC
InChIInChI=1S/C25H48O12/c1-9-28-22(24(30-11-3,31-12-4)32-13-5)36-20(26)18-17-19-21(27)37-23(29-10-2)25(33-14-6,34-15-7)35-16-8/h22-23H,9-19H2,1-8H3
InChIKeyBEDLPDOZMZMDIJ-UHFFFAOYSA-N
XLogP3.49
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate
CID 90229770
bis(1,2,2-triethoxy-1-propoxyethyl) octanedioate
CID 90229768
bis(1-ethoxyethyl) decanedioate
CID 87368848
bis(1,1-diethoxyethyl) pentanedioate
CID 20572027
6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate
CID 131717353
bis(2,2-diethoxyethyl) pentanedioate
CID 88692204
1-ethoxyethyl 6-methyl-5-oxohept-6-enoate
CID 23553998
1-ethoxybutyl hexanoate
CID 87361313
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
bis(1-aminoethyl) pentanedioate
CID 155104048
ethyl 2,2-dichloro-3,3-diethoxypropanoate
CID 14926947

Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,2-tetraethoxyethyl) pentanedioate?
The IUPAC name of bis(1,2,2,2-tetraethoxyethyl) pentanedioate (CID 141440547) is bis(1,2,2,2-tetraethoxyethyl) pentanedioate.
What is the SMILES notation for bis(1,2,2,2-tetraethoxyethyl) pentanedioate?
The canonical SMILES for bis(1,2,2,2-tetraethoxyethyl) pentanedioate is CCOC(OC(=O)CCCC(=O)OC(OCC)C(OCC)(OCC)OCC)C(OCC)(OCC)OCC.
What is the InChIKey of bis(1,2,2,2-tetraethoxyethyl) pentanedioate?
The InChIKey is BEDLPDOZMZMDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O12/c1-9-28-22(24(30-11-3,31-12-4)32-13-5)36-20(26)18-17-19-21(27)37-23(29-10-2)25(33-14-6,34-15-7)35-16-8/h22-23H,9-19H2,1-8H3.
What are the key properties of bis(1,2,2,2-tetraethoxyethyl) pentanedioate?
bis(1,2,2,2-tetraethoxyethyl) pentanedioate has a molecular weight of 540.65 g/mol, XLogP of 3.49, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,2-tetraethoxyethyl) pentanedioate is sourced from PubChem (CID 141440547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).