4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid

C13H24O4 — CID 22898127

IUPAC4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C1OC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-7-13(6,8-11(2,3)9(14)15)10-16-12(4,5)17-10/h10H,7-8H2,1-6H3,(H,14,15)
InChIKeyHEHIUUSFTYITHG-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.01
Rot. Bonds5

About 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid

4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid (PubChem CID 22898127) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid
PubChem CID22898127
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C1OC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-7-13(6,8-11(2,3)9(14)15)10-16-12(4,5)17-10/h10H,7-8H2,1-6H3,(H,14,15)
InChIKeyHEHIUUSFTYITHG-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid?
The IUPAC name of 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid (CID 22898127) is 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid.
What is the SMILES notation for 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid?
The canonical SMILES for 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C1OC(C)(C)O1.
What is the InChIKey of 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid?
The InChIKey is HEHIUUSFTYITHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-13(6,8-11(2,3)9(14)15)10-16-12(4,5)17-10/h10H,7-8H2,1-6H3,(H,14,15).
What are the key properties of 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid?
4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,3-dioxetan-2-yl)-2,2,4-trimethylhexanoic acid is sourced from PubChem (CID 22898127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).