2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid

C18H34O4 — CID 118047927

IUPAC2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid
SMILESCCC(C)(CC)C(C(=O)O)C(CC(C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H34O4/c1-9-18(8,10-2)13(15(21)22)12(14(19)20)11-17(6,7)16(3,4)5/h12-13H,9-11H2,1-8H3,(H,19,20)(H,21,22)
InChIKeyZXOKRCINERXHCY-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.68
Rot. Bonds8

About 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid

2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid (PubChem CID 118047927) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid.

Molecular Properties

Compound Name2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid
PubChem CID118047927
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid
SMILESCCC(C)(CC)C(C(=O)O)C(CC(C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H34O4/c1-9-18(8,10-2)13(15(21)22)12(14(19)20)11-17(6,7)16(3,4)5/h12-13H,9-11H2,1-8H3,(H,19,20)(H,21,22)
InChIKeyZXOKRCINERXHCY-UHFFFAOYSA-N
XLogP4.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid?
The IUPAC name of 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid (CID 118047927) is 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid.
What is the SMILES notation for 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid?
The canonical SMILES for 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid is CCC(C)(CC)C(C(=O)O)C(CC(C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid?
The InChIKey is ZXOKRCINERXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-9-18(8,10-2)13(15(21)22)12(14(19)20)11-17(6,7)16(3,4)5/h12-13H,9-11H2,1-8H3,(H,19,20)(H,21,22).
What are the key properties of 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid?
2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid has a molecular weight of 314.47 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-yl)-3-(2,2,3,3-tetramethylbutyl)butanedioic acid is sourced from PubChem (CID 118047927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).