bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate

C18H34O4 — CID 118496143

IUPACbis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate
SMILESCC(C)COC(=O)CC(C)C(C(=O)OCC(C)C)C(C)(C)C
InChIInChI=1S/C18H34O4/c1-12(2)10-21-15(19)9-14(5)16(18(6,7)8)17(20)22-11-13(3)4/h12-14,16H,9-11H2,1-8H3
InChIKeyJYSFDUJNYKOLNC-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.07
Rot. Bonds8

About bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate

bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate (PubChem CID 118496143) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate
PubChem CID118496143
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate
SMILESCC(C)COC(=O)CC(C)C(C(=O)OCC(C)C)C(C)(C)C
InChIInChI=1S/C18H34O4/c1-12(2)10-21-15(19)9-14(5)16(18(6,7)8)17(20)22-11-13(3)4/h12-14,16H,9-11H2,1-8H3
InChIKeyJYSFDUJNYKOLNC-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate?
The IUPAC name of bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate (CID 118496143) is bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate is CC(C)COC(=O)CC(C)C(C(=O)OCC(C)C)C(C)(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate?
The InChIKey is JYSFDUJNYKOLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-12(2)10-21-15(19)9-14(5)16(18(6,7)8)17(20)22-11-13(3)4/h12-14,16H,9-11H2,1-8H3.
What are the key properties of bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate?
bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-tert-butyl-3-methylpentanedioate is sourced from PubChem (CID 118496143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).