6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid

C22H34O6 — CID 155771044

IUPAC6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1cc(CCCCC(C)(C)C(=O)O)cc(O)c1O)OC=O
InChIInChI=1S/C22H34O6/c1-21(2,20(26)27)11-7-5-9-16-13-17(19(25)18(24)14-16)10-6-8-12-22(3,4)28-15-23/h13-15,24-25H,5-12H2,1-4H3,(H,26,27)
InChIKeyYVTJCFIWXCKTQM-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.59
Rot. Bonds13

About 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid

6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid (PubChem CID 155771044) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
PubChem CID155771044
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1cc(CCCCC(C)(C)C(=O)O)cc(O)c1O)OC=O
InChIInChI=1S/C22H34O6/c1-21(2,20(26)27)11-7-5-9-16-13-17(19(25)18(24)14-16)10-6-8-12-22(3,4)28-15-23/h13-15,24-25H,5-12H2,1-4H3,(H,26,27)
InChIKeyYVTJCFIWXCKTQM-UHFFFAOYSA-N
XLogP4.59
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid (CID 155771044) is 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid is CC(C)(CCCCc1cc(CCCCC(C)(C)C(=O)O)cc(O)c1O)OC=O.
What is the InChIKey of 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid?
The InChIKey is YVTJCFIWXCKTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-21(2,20(26)27)11-7-5-9-16-13-17(19(25)18(24)14-16)10-6-8-12-22(3,4)28-15-23/h13-15,24-25H,5-12H2,1-4H3,(H,26,27).
What are the key properties of 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid?
6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid has a molecular weight of 394.51 g/mol, XLogP of 4.59, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 155771044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).