4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid

C12H22O5 — CID 134339591

IUPAC4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid
SMILESCC(C)(CCC(=O)O)OCCC(C)(C)C(=O)O
InChIInChI=1S/C12H22O5/c1-11(2,10(15)16)7-8-17-12(3,4)6-5-9(13)14/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyVKRSLDOYRQEWNB-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.15
Rot. Bonds8

About 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid

4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid (PubChem CID 134339591) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid
PubChem CID134339591
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid
SMILESCC(C)(CCC(=O)O)OCCC(C)(C)C(=O)O
InChIInChI=1S/C12H22O5/c1-11(2,10(15)16)7-8-17-12(3,4)6-5-9(13)14/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyVKRSLDOYRQEWNB-UHFFFAOYSA-N
XLogP2.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid (CID 134339591) is 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid is CC(C)(CCC(=O)O)OCCC(C)(C)C(=O)O.
What is the InChIKey of 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid?
The InChIKey is VKRSLDOYRQEWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-11(2,10(15)16)7-8-17-12(3,4)6-5-9(13)14/h5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid?
4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid has a molecular weight of 246.30 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 134339591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).