bis(4-methoxy-2-methylbutyl) pentanedioate

C17H32O6 — CID 91701482

IUPACbis(4-methoxy-2-methylbutyl) pentanedioate
SMILESCOCCC(C)COC(=O)CCCC(=O)OCC(C)CCOC
InChIInChI=1S/C17H32O6/c1-14(8-10-20-3)12-22-16(18)6-5-7-17(19)23-13-15(2)9-11-21-4/h14-15H,5-13H2,1-4H3
InChIKeyFXIMSQDELIVUMT-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds14

About bis(4-methoxy-2-methylbutyl) pentanedioate

bis(4-methoxy-2-methylbutyl) pentanedioate (PubChem CID 91701482) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is bis(4-methoxy-2-methylbutyl) pentanedioate.

Molecular Properties

Compound Namebis(4-methoxy-2-methylbutyl) pentanedioate
PubChem CID91701482
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Namebis(4-methoxy-2-methylbutyl) pentanedioate
SMILESCOCCC(C)COC(=O)CCCC(=O)OCC(C)CCOC
InChIInChI=1S/C17H32O6/c1-14(8-10-20-3)12-22-16(18)6-5-7-17(19)23-13-15(2)9-11-21-4/h14-15H,5-13H2,1-4H3
InChIKeyFXIMSQDELIVUMT-UHFFFAOYSA-N
XLogP2.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl glutarate
CID 13163
Diisobutyl Glutarate
CID 117054
Dibutyl glutarate
CID 81101
Bis(2-ethylhexyl) glutarate
CID 89482
Dimethyl 2,4-dimethylpentanedioate
CID 137437
Diethyl 2,4-dimethylpentanedioate
CID 261498
Glutaric acid, di(2-propylpentyl) ester
CID 91706098
Dibutyl 3-methylpentanedioate
CID 41695
Diethyl 2-methylglutarate
CID 86764
Tripropyl propane-1,2,3-tricarboxylate
CID 220124
Tripentyl propane-1,2,3-tricarboxylate
CID 220122
Tris(2-ethylhexyl) propane-1,2,3-tricarboxylate
CID 220123

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxy-2-methylbutyl) pentanedioate?
The IUPAC name of bis(4-methoxy-2-methylbutyl) pentanedioate (CID 91701482) is bis(4-methoxy-2-methylbutyl) pentanedioate.
What is the SMILES notation for bis(4-methoxy-2-methylbutyl) pentanedioate?
The canonical SMILES for bis(4-methoxy-2-methylbutyl) pentanedioate is COCCC(C)COC(=O)CCCC(=O)OCC(C)CCOC.
What is the InChIKey of bis(4-methoxy-2-methylbutyl) pentanedioate?
The InChIKey is FXIMSQDELIVUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-14(8-10-20-3)12-22-16(18)6-5-7-17(19)23-13-15(2)9-11-21-4/h14-15H,5-13H2,1-4H3.
What are the key properties of bis(4-methoxy-2-methylbutyl) pentanedioate?
bis(4-methoxy-2-methylbutyl) pentanedioate has a molecular weight of 332.44 g/mol, XLogP of 2.59, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxy-2-methylbutyl) pentanedioate is sourced from PubChem (CID 91701482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).