5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid

C16H22O6 — CID 71131828

IUPAC5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(O)CCOC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H22O6/c1-15(2,21)5-6-22-16(3,4)12-8-10(13(17)18)7-11(9-12)14(19)20/h7-9,21H,5-6H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyXAIZQTJHTTZAAJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.50
Rot. Bonds7

About 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid

5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 71131828) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID71131828
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(O)CCOC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H22O6/c1-15(2,21)5-6-22-16(3,4)12-8-10(13(17)18)7-11(9-12)14(19)20/h7-9,21H,5-6H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyXAIZQTJHTTZAAJ-UHFFFAOYSA-N
XLogP2.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid (CID 71131828) is 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid is CC(C)(O)CCOC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is XAIZQTJHTTZAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-15(2,21)5-6-22-16(3,4)12-8-10(13(17)18)7-11(9-12)14(19)20/h7-9,21H,5-6H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid?
5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71131828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).