3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid

C19H22O5 — CID 142698612

IUPAC3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
SMILESCCCCc1ccc(Oc2cc(C(=O)O)cc(OC)c2OC)cc1
InChIInChI=1S/C19H22O5/c1-4-5-6-13-7-9-15(10-8-13)24-17-12-14(19(20)21)11-16(22-2)18(17)23-3/h7-12H,4-6H2,1-3H3,(H,20,21)
InChIKeyHYVCKAPMPNJQGZ-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.54
Rot. Bonds8

About 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid

3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid (PubChem CID 142698612) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
PubChem CID142698612
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
SMILESCCCCc1ccc(Oc2cc(C(=O)O)cc(OC)c2OC)cc1
InChIInChI=1S/C19H22O5/c1-4-5-6-13-7-9-15(10-8-13)24-17-12-14(19(20)21)11-16(22-2)18(17)23-3/h7-12H,4-6H2,1-3H3,(H,20,21)
InChIKeyHYVCKAPMPNJQGZ-UHFFFAOYSA-N
XLogP4.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid (CID 142698612) is 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid is CCCCc1ccc(Oc2cc(C(=O)O)cc(OC)c2OC)cc1.
What is the InChIKey of 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid?
The InChIKey is HYVCKAPMPNJQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-4-5-6-13-7-9-15(10-8-13)24-17-12-14(19(20)21)11-16(22-2)18(17)23-3/h7-12H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid?
3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid has a molecular weight of 330.38 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 142698612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).