3,4,5-tris(2-methylhexoxy)benzoic acid

C28H48O5 — CID 54423516

IUPAC3,4,5-tris(2-methylhexoxy)benzoic acid
SMILESCCCCC(C)COc1cc(C(=O)O)cc(OCC(C)CCCC)c1OCC(C)CCCC
InChIInChI=1S/C28H48O5/c1-7-10-13-21(4)18-31-25-16-24(28(29)30)17-26(32-19-22(5)14-11-8-2)27(25)33-20-23(6)15-12-9-3/h16-17,21-23H,7-15,18-20H2,1-6H3,(H,29,30)
InChIKeyWCLWAMZWBCGBBZ-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.00
Rot. Bonds19

About 3,4,5-tris(2-methylhexoxy)benzoic acid

3,4,5-tris(2-methylhexoxy)benzoic acid (PubChem CID 54423516) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is 3,4,5-tris(2-methylhexoxy)benzoic acid.

Molecular Properties

Compound Name3,4,5-tris(2-methylhexoxy)benzoic acid
PubChem CID54423516
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Name3,4,5-tris(2-methylhexoxy)benzoic acid
SMILESCCCCC(C)COc1cc(C(=O)O)cc(OCC(C)CCCC)c1OCC(C)CCCC
InChIInChI=1S/C28H48O5/c1-7-10-13-21(4)18-31-25-16-24(28(29)30)17-26(32-19-22(5)14-11-8-2)27(25)33-20-23(6)15-12-9-3/h16-17,21-23H,7-15,18-20H2,1-6H3,(H,29,30)
InChIKeyWCLWAMZWBCGBBZ-UHFFFAOYSA-N
XLogP8.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid
CID 114200240
3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid
CID 134346098
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
4-fluoro-2-(2-methylpentoxy)benzoic acid
CID 107014556
2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660
4-hydroxybenzoic acid;3-methylheptane
CID 66663294

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(2-methylhexoxy)benzoic acid?
The IUPAC name of 3,4,5-tris(2-methylhexoxy)benzoic acid (CID 54423516) is 3,4,5-tris(2-methylhexoxy)benzoic acid.
What is the SMILES notation for 3,4,5-tris(2-methylhexoxy)benzoic acid?
The canonical SMILES for 3,4,5-tris(2-methylhexoxy)benzoic acid is CCCCC(C)COc1cc(C(=O)O)cc(OCC(C)CCCC)c1OCC(C)CCCC.
What is the InChIKey of 3,4,5-tris(2-methylhexoxy)benzoic acid?
The InChIKey is WCLWAMZWBCGBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-7-10-13-21(4)18-31-25-16-24(28(29)30)17-26(32-19-22(5)14-11-8-2)27(25)33-20-23(6)15-12-9-3/h16-17,21-23H,7-15,18-20H2,1-6H3,(H,29,30).
What are the key properties of 3,4,5-tris(2-methylhexoxy)benzoic acid?
3,4,5-tris(2-methylhexoxy)benzoic acid has a molecular weight of 464.69 g/mol, XLogP of 8.00, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(2-methylhexoxy)benzoic acid is sourced from PubChem (CID 54423516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).