2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid

C24H30O8 — CID 122512055

IUPAC2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
SMILESCOc1cc(CC(CCCCC(Cc2ccc(O)c(OC)c2)C(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C24H30O8/c1-31-21-13-15(7-9-19(21)25)11-17(23(27)28)5-3-4-6-18(24(29)30)12-16-8-10-20(26)22(14-16)32-2/h7-10,13-14,17-18,25-26H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDXYLPDVYXADYPW-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.86
Rot. Bonds13

About 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid

2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid (PubChem CID 122512055) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid.

Molecular Properties

Compound Name2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
PubChem CID122512055
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
SMILESCOc1cc(CC(CCCCC(Cc2ccc(O)c(OC)c2)C(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C24H30O8/c1-31-21-13-15(7-9-19(21)25)11-17(23(27)28)5-3-4-6-18(24(29)30)12-16-8-10-20(26)22(14-16)32-2/h7-10,13-14,17-18,25-26H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDXYLPDVYXADYPW-UHFFFAOYSA-N
XLogP3.86
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
2-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
CID 68625712
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 144758132
2-[(3-amino-4-methoxyphenyl)methyl]pentanoic acid
CID 142143859
2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
CID 137376047
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid?
The IUPAC name of 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid (CID 122512055) is 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid.
What is the SMILES notation for 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid?
The canonical SMILES for 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid is COc1cc(CC(CCCCC(Cc2ccc(O)c(OC)c2)C(=O)O)C(=O)O)ccc1O.
What is the InChIKey of 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid?
The InChIKey is DXYLPDVYXADYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-31-21-13-15(7-9-19(21)25)11-17(23(27)28)5-3-4-6-18(24(29)30)12-16-8-10-20(26)22(14-16)32-2/h7-10,13-14,17-18,25-26H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid?
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid has a molecular weight of 446.50 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid is sourced from PubChem (CID 122512055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).