7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid

C23H36O7 — CID 155771206

IUPAC7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCc1c(O)c(O)cc(CCCCCC(C)(C)C(=O)O)c1O)OC=O
InChIInChI=1S/C23H36O7/c1-22(2,21(28)29)12-8-5-6-10-16-14-18(25)20(27)17(19(16)26)11-7-9-13-23(3,4)30-15-24/h14-15,25-27H,5-13H2,1-4H3,(H,28,29)
InChIKeyZPWIIDIQXFSLID-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.68
Rot. Bonds14

About 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid

7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155771206) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
PubChem CID155771206
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCc1c(O)c(O)cc(CCCCCC(C)(C)C(=O)O)c1O)OC=O
InChIInChI=1S/C23H36O7/c1-22(2,21(28)29)12-8-5-6-10-16-14-18(25)20(27)17(19(16)26)11-7-9-13-23(3,4)30-15-24/h14-15,25-27H,5-13H2,1-4H3,(H,28,29)
InChIKeyZPWIIDIQXFSLID-UHFFFAOYSA-N
XLogP4.68
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-[3-(5-formyloxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155770749
6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155771044
7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770899
7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770864
8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155770960
7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771077
7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771154
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771131
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 159187056

Frequently Asked Questions

What is the IUPAC name of 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid (CID 155771206) is 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid is CC(C)(CCCCc1c(O)c(O)cc(CCCCCC(C)(C)C(=O)O)c1O)OC=O.
What is the InChIKey of 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is ZPWIIDIQXFSLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c1-22(2,21(28)29)12-8-5-6-10-16-14-18(25)20(27)17(19(16)26)11-7-9-13-23(3,4)30-15-24/h14-15,25-27H,5-13H2,1-4H3,(H,28,29).
What are the key properties of 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 424.53 g/mol, XLogP of 4.68, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155771206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).