bis(4-methoxy-2-methylbutyl) butanedioate

C16H30O6 — CID 91701480

IUPACbis(4-methoxy-2-methylbutyl) butanedioate
SMILESCOCCC(C)COC(=O)CCC(=O)OCC(C)CCOC
InChIInChI=1S/C16H30O6/c1-13(7-9-19-3)11-21-15(17)5-6-16(18)22-12-14(2)8-10-20-4/h13-14H,5-12H2,1-4H3
InChIKeyARTRYIPBWIDGNM-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.20
Rot. Bonds13

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

bis(4-methoxy-2-methylbutyl) butanedioate (PubChem CID 91701480) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is bis(4-methoxy-2-methylbutyl) butanedioate.

Molecular Properties

Compound Namebis(4-methoxy-2-methylbutyl) butanedioate
PubChem CID91701480
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namebis(4-methoxy-2-methylbutyl) butanedioate
SMILESCOCCC(C)COC(=O)CCC(=O)OCC(C)CCOC
InChIInChI=1S/C16H30O6/c1-13(7-9-19-3)11-21-15(17)5-6-16(18)22-12-14(2)8-10-20-4/h13-14H,5-12H2,1-4H3
InChIKeyARTRYIPBWIDGNM-UHFFFAOYSA-N
XLogP2.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dibutyl succinate
CID 8830
Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Diethyl Succinate
CID 31249
2-Methylbutyl isovalerate
CID 62445
Butyl isovalerate
CID 7981
Propyl isovalerate
CID 11176
Isobutyl isovalerate
CID 11514
Isoamyl isovalerate
CID 12613
Isoamyl 2-methylbutyrate
CID 520326
Butanoic acid, 2-methylbutyl ester
CID 162627
Isobutyl 2-methylbutyrate
CID 102820

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxy-2-methylbutyl) butanedioate?
The IUPAC name of bis(4-methoxy-2-methylbutyl) butanedioate (CID 91701480) is bis(4-methoxy-2-methylbutyl) butanedioate.
What is the SMILES notation for bis(4-methoxy-2-methylbutyl) butanedioate?
The canonical SMILES for bis(4-methoxy-2-methylbutyl) butanedioate is COCCC(C)COC(=O)CCC(=O)OCC(C)CCOC.
What is the InChIKey of bis(4-methoxy-2-methylbutyl) butanedioate?
The InChIKey is ARTRYIPBWIDGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-13(7-9-19-3)11-21-15(17)5-6-16(18)22-12-14(2)8-10-20-4/h13-14H,5-12H2,1-4H3.
What are the key properties of bis(4-methoxy-2-methylbutyl) butanedioate?
bis(4-methoxy-2-methylbutyl) butanedioate has a molecular weight of 318.41 g/mol, XLogP of 2.20, 13 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) butanedioate is sourced from PubChem (CID 91701480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).