4-methoxycarbonyl-2,2,4-trimethylhexanoic acid

C11H20O4 — CID 18724953

IUPAC4-methoxycarbonyl-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC
InChIInChI=1S/C11H20O4/c1-6-11(4,9(14)15-5)7-10(2,3)8(12)13/h6-7H2,1-5H3,(H,12,13)
InChIKeyOBYLQMNJAPQGEZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds5

About 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid

4-methoxycarbonyl-2,2,4-trimethylhexanoic acid (PubChem CID 18724953) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2,2,4-trimethylhexanoic acid
PubChem CID18724953
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name4-methoxycarbonyl-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC
InChIInChI=1S/C11H20O4/c1-6-11(4,9(14)15-5)7-10(2,3)8(12)13/h6-7H2,1-5H3,(H,12,13)
InChIKeyOBYLQMNJAPQGEZ-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid?
The IUPAC name of 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid (CID 18724953) is 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid.
What is the SMILES notation for 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid?
The canonical SMILES for 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C(=O)OC.
What is the InChIKey of 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid?
The InChIKey is OBYLQMNJAPQGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-11(4,9(14)15-5)7-10(2,3)8(12)13/h6-7H2,1-5H3,(H,12,13).
What are the key properties of 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid?
4-methoxycarbonyl-2,2,4-trimethylhexanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2,2,4-trimethylhexanoic acid is sourced from PubChem (CID 18724953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).