5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid

C16H22O6 — CID 88631936

IUPAC5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid
SMILESCC(CCCC(=O)O)(CCCC(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C16H22O6/c1-16(8-2-4-14(19)20,9-3-5-15(21)22)12-10-11(17)6-7-13(12)18/h6-7,10,17-18H,2-5,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyDFSAUYZMVGURJU-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.87
Rot. Bonds9

About 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid

5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid (PubChem CID 88631936) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid.

Molecular Properties

Compound Name5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid
PubChem CID88631936
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid
SMILESCC(CCCC(=O)O)(CCCC(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C16H22O6/c1-16(8-2-4-14(19)20,9-3-5-15(21)22)12-10-11(17)6-7-13(12)18/h6-7,10,17-18H,2-5,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyDFSAUYZMVGURJU-UHFFFAOYSA-N
XLogP2.87
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dihydroxyphenyl)-4-hydroxypentanoic acid
CID 146586928
5-(4-hydroxyphenyl)-2,2,5-trimethylnonanedioic acid
CID 70464957
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
6-(2,5-dihydroxyphenyl)hexanoic acid
CID 54544724
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
2-tert-butylbenzene-1,4-diol;ethanol
CID 158505394
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol
CID 130682329
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
CID 90370413
2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol
CID 59639111
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid?
The IUPAC name of 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid (CID 88631936) is 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid.
What is the SMILES notation for 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid?
The canonical SMILES for 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid is CC(CCCC(=O)O)(CCCC(=O)O)c1cc(O)ccc1O.
What is the InChIKey of 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid?
The InChIKey is DFSAUYZMVGURJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-16(8-2-4-14(19)20,9-3-5-15(21)22)12-10-11(17)6-7-13(12)18/h6-7,10,17-18H,2-5,8-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid?
5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid has a molecular weight of 310.35 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid is sourced from PubChem (CID 88631936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).