4-(1-carboxybutoxy)-3-methoxybenzoic acid

C13H16O6 — CID 83041356

IUPAC4-(1-carboxybutoxy)-3-methoxybenzoic acid
SMILESCCCC(Oc1ccc(C(=O)O)cc1OC)C(=O)O
InChIInChI=1S/C13H16O6/c1-3-4-10(13(16)17)19-9-6-5-8(12(14)15)7-11(9)18-2/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySNQWLJXBKDKJPR-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.03
Rot. Bonds7

About 4-(1-carboxybutoxy)-3-methoxybenzoic acid

4-(1-carboxybutoxy)-3-methoxybenzoic acid (PubChem CID 83041356) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-(1-carboxybutoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(1-carboxybutoxy)-3-methoxybenzoic acid
PubChem CID83041356
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name4-(1-carboxybutoxy)-3-methoxybenzoic acid
SMILESCCCC(Oc1ccc(C(=O)O)cc1OC)C(=O)O
InChIInChI=1S/C13H16O6/c1-3-4-10(13(16)17)19-9-6-5-8(12(14)15)7-11(9)18-2/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySNQWLJXBKDKJPR-UHFFFAOYSA-N
XLogP2.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid
CID 83041877
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid
CID 83037676
2-[4-(2-aminopropyl)-2-methoxyphenoxy]pentanoic acid
CID 83049966
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83035506
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43113701
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxybutoxy)-3-methoxybenzoic acid?
The IUPAC name of 4-(1-carboxybutoxy)-3-methoxybenzoic acid (CID 83041356) is 4-(1-carboxybutoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(1-carboxybutoxy)-3-methoxybenzoic acid?
The canonical SMILES for 4-(1-carboxybutoxy)-3-methoxybenzoic acid is CCCC(Oc1ccc(C(=O)O)cc1OC)C(=O)O.
What is the InChIKey of 4-(1-carboxybutoxy)-3-methoxybenzoic acid?
The InChIKey is SNQWLJXBKDKJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-3-4-10(13(16)17)19-9-6-5-8(12(14)15)7-11(9)18-2/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(1-carboxybutoxy)-3-methoxybenzoic acid?
4-(1-carboxybutoxy)-3-methoxybenzoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxybutoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 83041356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).