3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid

C13H16O6 — CID 43378064

IUPAC3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
SMILESCOC(=O)CCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H16O6/c1-17-11-8-9(13(15)16)5-6-10(11)19-7-3-4-12(14)18-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyRHGBZSUOVHMEBN-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.73
Rot. Bonds7

About 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid

3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid (PubChem CID 43378064) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
PubChem CID43378064
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
SMILESCOC(=O)CCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H16O6/c1-17-11-8-9(13(15)16)5-6-10(11)19-7-3-4-12(14)18-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyRHGBZSUOVHMEBN-UHFFFAOYSA-N
XLogP1.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid?
The IUPAC name of 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid (CID 43378064) is 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid?
The canonical SMILES for 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid is COC(=O)CCCOc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid?
The InChIKey is RHGBZSUOVHMEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-17-11-8-9(13(15)16)5-6-10(11)19-7-3-4-12(14)18-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid?
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid is sourced from PubChem (CID 43378064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).