bis(3-methylpentan-3-yl) butanedioate

C16H30O4 — CID 141267008

IUPACbis(3-methylpentan-3-yl) butanedioate
SMILESCCC(C)(CC)OC(=O)CCC(=O)OC(C)(CC)CC
InChIInChI=1S/C16H30O4/c1-7-15(5,8-2)19-13(17)11-12-14(18)20-16(6,9-3)10-4/h7-12H2,1-6H3
InChIKeyLTIKNZTWBXBMGA-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.01
Rot. Bonds9

About bis(3-methylpentan-3-yl) butanedioate

bis(3-methylpentan-3-yl) butanedioate (PubChem CID 141267008) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is bis(3-methylpentan-3-yl) butanedioate.

Molecular Properties

Compound Namebis(3-methylpentan-3-yl) butanedioate
PubChem CID141267008
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namebis(3-methylpentan-3-yl) butanedioate
SMILESCCC(C)(CC)OC(=O)CCC(=O)OC(C)(CC)CC
InChIInChI=1S/C16H30O4/c1-7-15(5,8-2)19-13(17)11-12-14(18)20-16(6,9-3)10-4/h7-12H2,1-6H3
InChIKeyLTIKNZTWBXBMGA-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
(2-hexanoyloxy-2-methylbutyl) hexanoate
CID 174924945
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
3-methylhexan-3-yl 2-cyanoacetate
CID 73011798
4-methylheptan-4-yl pentanoate
CID 170214074
3,5,5-trimethylheptan-3-yl propanoate
CID 126669172

Frequently Asked Questions

What is the IUPAC name of bis(3-methylpentan-3-yl) butanedioate?
The IUPAC name of bis(3-methylpentan-3-yl) butanedioate (CID 141267008) is bis(3-methylpentan-3-yl) butanedioate.
What is the SMILES notation for bis(3-methylpentan-3-yl) butanedioate?
The canonical SMILES for bis(3-methylpentan-3-yl) butanedioate is CCC(C)(CC)OC(=O)CCC(=O)OC(C)(CC)CC.
What is the InChIKey of bis(3-methylpentan-3-yl) butanedioate?
The InChIKey is LTIKNZTWBXBMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-15(5,8-2)19-13(17)11-12-14(18)20-16(6,9-3)10-4/h7-12H2,1-6H3.
What are the key properties of bis(3-methylpentan-3-yl) butanedioate?
bis(3-methylpentan-3-yl) butanedioate has a molecular weight of 286.41 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylpentan-3-yl) butanedioate is sourced from PubChem (CID 141267008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).