2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid

C20H24O6 — CID 19105980

IUPAC2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid
SMILESCCC(Oc1cccc(OC(C)(C)C)c1)Oc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C20H24O6/c1-5-18(25-14-9-10-17(21)16(12-14)19(22)23)24-13-7-6-8-15(11-13)26-20(2,3)4/h6-12,18,21H,5H2,1-4H3,(H,22,23)
InChIKeyJTNDTKDBHLPMQK-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.46
Rot. Bonds7

About 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid

2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid (PubChem CID 19105980) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid
PubChem CID19105980
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid
SMILESCCC(Oc1cccc(OC(C)(C)C)c1)Oc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C20H24O6/c1-5-18(25-14-9-10-17(21)16(12-14)19(22)23)24-13-7-6-8-15(11-13)26-20(2,3)4/h6-12,18,21H,5H2,1-4H3,(H,22,23)
InChIKeyJTNDTKDBHLPMQK-UHFFFAOYSA-N
XLogP4.46
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine
CID 67825712
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 67540721
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2-hydroxy-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 71036830
5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid
CID 57210492
2-hydroxy-5-[4-methyl-2-(4-propan-2-yloxyphenyl)pentan-2-yl]benzoic acid
CID 19105935
2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 19106016
2-hydroxy-5-(3-methoxyphenyl)benzoic acid
CID 4564140
2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233656
1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-one
CID 58044331

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid?
The IUPAC name of 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid (CID 19105980) is 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid is CCC(Oc1cccc(OC(C)(C)C)c1)Oc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid?
The InChIKey is JTNDTKDBHLPMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-5-18(25-14-9-10-17(21)16(12-14)19(22)23)24-13-7-6-8-15(11-13)26-20(2,3)4/h6-12,18,21H,5H2,1-4H3,(H,22,23).
What are the key properties of 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid?
2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid has a molecular weight of 360.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid is sourced from PubChem (CID 19105980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).