2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid

C23H26O5 — CID 170366803

IUPAC2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
SMILESCC1=C(Cc2c(O)cc(-c3ccc(O)cc3)c(C(=O)O)c2O)CCC(C)(C)C1
InChIInChI=1S/C23H26O5/c1-13-12-23(2,3)9-8-15(13)10-18-19(25)11-17(20(21(18)26)22(27)28)14-4-6-16(24)7-5-14/h4-7,11,24-26H,8-10,12H2,1-3H3,(H,27,28)
InChIKeyZGZJOMDQORNXCQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.24
Rot. Bonds4

About 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid

2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid (PubChem CID 170366803) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
PubChem CID170366803
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
SMILESCC1=C(Cc2c(O)cc(-c3ccc(O)cc3)c(C(=O)O)c2O)CCC(C)(C)C1
InChIInChI=1S/C23H26O5/c1-13-12-23(2,3)9-8-15(13)10-18-19(25)11-17(20(21(18)26)22(27)28)14-4-6-16(24)7-5-14/h4-7,11,24-26H,8-10,12H2,1-3H3,(H,27,28)
InChIKeyZGZJOMDQORNXCQ-UHFFFAOYSA-N
XLogP5.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The IUPAC name of 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid (CID 170366803) is 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid is CC1=C(Cc2c(O)cc(-c3ccc(O)cc3)c(C(=O)O)c2O)CCC(C)(C)C1.
What is the InChIKey of 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The InChIKey is ZGZJOMDQORNXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-13-12-23(2,3)9-8-15(13)10-18-19(25)11-17(20(21(18)26)22(27)28)14-4-6-16(24)7-5-14/h4-7,11,24-26H,8-10,12H2,1-3H3,(H,27,28).
What are the key properties of 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid is sourced from PubChem (CID 170366803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).