2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid

C25H32O6 — CID 90740167

IUPAC2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid
SMILESCOc1ccc(C(CCCCCCCCCC(=O)O)(C(=O)O)c2ccccc2)c(O)c1
InChIInChI=1S/C25H32O6/c1-31-20-15-16-21(22(26)18-20)25(24(29)30,19-12-8-7-9-13-19)17-11-6-4-2-3-5-10-14-23(27)28/h7-9,12-13,15-16,18,26H,2-6,10-11,14,17H2,1H3,(H,27,28)(H,29,30)
InChIKeyWVSJKKILIAQXLV-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.37
Rot. Bonds14

About 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid

2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid (PubChem CID 90740167) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid.

Molecular Properties

Compound Name2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid
PubChem CID90740167
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid
SMILESCOc1ccc(C(CCCCCCCCCC(=O)O)(C(=O)O)c2ccccc2)c(O)c1
InChIInChI=1S/C25H32O6/c1-31-20-15-16-21(22(26)18-20)25(24(29)30,19-12-8-7-9-13-19)17-11-6-4-2-3-5-10-14-23(27)28/h7-9,12-13,15-16,18,26H,2-6,10-11,14,17H2,1H3,(H,27,28)(H,29,30)
InChIKeyWVSJKKILIAQXLV-UHFFFAOYSA-N
XLogP5.37
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid?
The IUPAC name of 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid (CID 90740167) is 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid.
What is the SMILES notation for 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid?
The canonical SMILES for 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid is COc1ccc(C(CCCCCCCCCC(=O)O)(C(=O)O)c2ccccc2)c(O)c1.
What is the InChIKey of 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid?
The InChIKey is WVSJKKILIAQXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-31-20-15-16-21(22(26)18-20)25(24(29)30,19-12-8-7-9-13-19)17-11-6-4-2-3-5-10-14-23(27)28/h7-9,12-13,15-16,18,26H,2-6,10-11,14,17H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid?
2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid has a molecular weight of 428.53 g/mol, XLogP of 5.37, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid is sourced from PubChem (CID 90740167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).