3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid

C29H42O6 — CID 18951538

IUPAC3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
SMILESCCCCCCCCCCOc1cc(OCCCCCCc2ccc(O)c(O)c2)cc(C(=O)O)c1
InChIInChI=1S/C29H42O6/c1-2-3-4-5-6-7-9-12-17-34-25-20-24(29(32)33)21-26(22-25)35-18-13-10-8-11-14-23-15-16-27(30)28(31)19-23/h15-16,19-22,30-31H,2-14,17-18H2,1H3,(H,32,33)
InChIKeyDIBRZNUNPCSEAG-UHFFFAOYSA-N
MW486.65 g/mol
LogP7.50
Rot. Bonds19

About 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid

3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid (PubChem CID 18951538) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid.

Molecular Properties

Compound Name3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
PubChem CID18951538
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
SMILESCCCCCCCCCCOc1cc(OCCCCCCc2ccc(O)c(O)c2)cc(C(=O)O)c1
InChIInChI=1S/C29H42O6/c1-2-3-4-5-6-7-9-12-17-34-25-20-24(29(32)33)21-26(22-25)35-18-13-10-8-11-14-23-15-16-27(30)28(31)19-23/h15-16,19-22,30-31H,2-14,17-18H2,1H3,(H,32,33)
InChIKeyDIBRZNUNPCSEAG-UHFFFAOYSA-N
XLogP7.50
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.50
H-Bond Donors ≤ 53
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'}

Analyze 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
4-hexoxybenzene-1,2-diol
CID 23459322
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane
CID 23045789
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
3,5-dihexylbenzoic acid
CID 141246135

Frequently Asked Questions

What is the IUPAC name of 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid?
The IUPAC name of 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid (CID 18951538) is 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid.
What is the SMILES notation for 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid?
The canonical SMILES for 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid is CCCCCCCCCCOc1cc(OCCCCCCc2ccc(O)c(O)c2)cc(C(=O)O)c1.
What is the InChIKey of 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid?
The InChIKey is DIBRZNUNPCSEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-2-3-4-5-6-7-9-12-17-34-25-20-24(29(32)33)21-26(22-25)35-18-13-10-8-11-14-23-15-16-27(30)28(31)19-23/h15-16,19-22,30-31H,2-14,17-18H2,1H3,(H,32,33).
What are the key properties of 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid?
3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid has a molecular weight of 486.65 g/mol, XLogP of 7.50, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid is sourced from PubChem (CID 18951538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).