7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid

C23H36O7 — CID 155770784

IUPAC7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1c(O)cc(O)c(O)c1CCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C23H36O7/c1-22(2,20(27)28)12-8-5-6-10-15-16(19(26)18(25)14-17(15)24)11-7-9-13-23(3,4)21(29)30/h14,24-26H,5-13H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyXHEVCIDIAUCNPY-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.84
Rot. Bonds13

About 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid

7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid (PubChem CID 155770784) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
PubChem CID155770784
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCc1c(O)cc(O)c(O)c1CCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C23H36O7/c1-22(2,20(27)28)12-8-5-6-10-15-16(19(26)18(25)14-17(15)24)11-7-9-13-23(3,4)21(29)30/h14,24-26H,5-13H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyXHEVCIDIAUCNPY-UHFFFAOYSA-N
XLogP4.84
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid (CID 155770784) is 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid is CC(C)(CCCCCc1c(O)cc(O)c(O)c1CCCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is XHEVCIDIAUCNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c1-22(2,20(27)28)12-8-5-6-10-15-16(19(26)18(25)14-17(15)24)11-7-9-13-23(3,4)21(29)30/h14,24-26H,5-13H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid?
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 424.53 g/mol, XLogP of 4.84, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 155770784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).