bis(2-methylbutan-2-yl) butanedioate

C14H26O4 — CID 22726147

IUPACbis(2-methylbutan-2-yl) butanedioate
SMILESCCC(C)(C)OC(=O)CCC(=O)OC(C)(C)CC
InChIInChI=1S/C14H26O4/c1-7-13(3,4)17-11(15)9-10-12(16)18-14(5,6)8-2/h7-10H2,1-6H3
InChIKeyPLXGRQSQSTVVQP-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.23
Rot. Bonds7

About bis(2-methylbutan-2-yl) butanedioate

bis(2-methylbutan-2-yl) butanedioate (PubChem CID 22726147) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is bis(2-methylbutan-2-yl) butanedioate.

Molecular Properties

Compound Namebis(2-methylbutan-2-yl) butanedioate
PubChem CID22726147
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebis(2-methylbutan-2-yl) butanedioate
SMILESCCC(C)(C)OC(=O)CCC(=O)OC(C)(C)CC
InChIInChI=1S/C14H26O4/c1-7-13(3,4)17-11(15)9-10-12(16)18-14(5,6)8-2/h7-10H2,1-6H3
InChIKeyPLXGRQSQSTVVQP-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutan-2-yl) butanedioate?
The IUPAC name of bis(2-methylbutan-2-yl) butanedioate (CID 22726147) is bis(2-methylbutan-2-yl) butanedioate.
What is the SMILES notation for bis(2-methylbutan-2-yl) butanedioate?
The canonical SMILES for bis(2-methylbutan-2-yl) butanedioate is CCC(C)(C)OC(=O)CCC(=O)OC(C)(C)CC.
What is the InChIKey of bis(2-methylbutan-2-yl) butanedioate?
The InChIKey is PLXGRQSQSTVVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-7-13(3,4)17-11(15)9-10-12(16)18-14(5,6)8-2/h7-10H2,1-6H3.
What are the key properties of bis(2-methylbutan-2-yl) butanedioate?
bis(2-methylbutan-2-yl) butanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutan-2-yl) butanedioate is sourced from PubChem (CID 22726147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).