bis(1,1-diethoxyethyl) pentanedioate

C17H32O8 — CID 20572027

IUPACbis(1,1-diethoxyethyl) pentanedioate
SMILESCCOC(C)(OCC)OC(=O)CCCC(=O)OC(C)(OCC)OCC
InChIInChI=1S/C17H32O8/c1-7-20-16(5,21-8-2)24-14(18)12-11-13-15(19)25-17(6,22-9-3)23-10-4/h7-13H2,1-6H3
InChIKeyQKNIKWNTEDVPTP-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.74
Rot. Bonds14

About bis(1,1-diethoxyethyl) pentanedioate

bis(1,1-diethoxyethyl) pentanedioate (PubChem CID 20572027) has the molecular formula C17H32O8 and a molecular weight of 364.44 g/mol. Its IUPAC name is bis(1,1-diethoxyethyl) pentanedioate.

Molecular Properties

Compound Namebis(1,1-diethoxyethyl) pentanedioate
PubChem CID20572027
Molecular FormulaC17H32O8
Molecular Weight364.44 g/mol
Exact Mass364.21
IUPAC Namebis(1,1-diethoxyethyl) pentanedioate
SMILESCCOC(C)(OCC)OC(=O)CCCC(=O)OC(C)(OCC)OCC
InChIInChI=1S/C17H32O8/c1-7-20-16(5,21-8-2)24-14(18)12-11-13-15(19)25-17(6,22-9-3)23-10-4/h7-13H2,1-6H3
InChIKeyQKNIKWNTEDVPTP-UHFFFAOYSA-N
XLogP2.74
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.74
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

ditert-butyl pentanedioate
CID 3016405
bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate
CID 164884967
acetic acid;1,1,1-triethoxyethane
CID 90101940
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid
CID 87674379
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 5-(ethylamino)-5-oxopentanoate
CID 145414661
acetic acid;tert-butyl 5-oxoheptanoate
CID 91473656
bis(1,2,2,2-tetraethoxyethyl) pentanedioate
CID 141440547
4-methylheptan-4-yl pentanoate
CID 170214074
ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198

Frequently Asked Questions

What is the IUPAC name of bis(1,1-diethoxyethyl) pentanedioate?
The IUPAC name of bis(1,1-diethoxyethyl) pentanedioate (CID 20572027) is bis(1,1-diethoxyethyl) pentanedioate.
What is the SMILES notation for bis(1,1-diethoxyethyl) pentanedioate?
The canonical SMILES for bis(1,1-diethoxyethyl) pentanedioate is CCOC(C)(OCC)OC(=O)CCCC(=O)OC(C)(OCC)OCC.
What is the InChIKey of bis(1,1-diethoxyethyl) pentanedioate?
The InChIKey is QKNIKWNTEDVPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O8/c1-7-20-16(5,21-8-2)24-14(18)12-11-13-15(19)25-17(6,22-9-3)23-10-4/h7-13H2,1-6H3.
What are the key properties of bis(1,1-diethoxyethyl) pentanedioate?
bis(1,1-diethoxyethyl) pentanedioate has a molecular weight of 364.44 g/mol, XLogP of 2.74, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-diethoxyethyl) pentanedioate is sourced from PubChem (CID 20572027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).