4-(3-methoxypropoxy)-3-methylbenzoic acid

C12H16O4 — CID 62703570

IUPAC4-(3-methoxypropoxy)-3-methylbenzoic acid
SMILESCOCCCOc1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H16O4/c1-9-8-10(12(13)14)4-5-11(9)16-7-3-6-15-2/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyDVYBYHQTGMWBQW-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.11
Rot. Bonds6

About 4-(3-methoxypropoxy)-3-methylbenzoic acid

4-(3-methoxypropoxy)-3-methylbenzoic acid (PubChem CID 62703570) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3-methoxypropoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-methoxypropoxy)-3-methylbenzoic acid
PubChem CID62703570
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(3-methoxypropoxy)-3-methylbenzoic acid
SMILESCOCCCOc1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H16O4/c1-9-8-10(12(13)14)4-5-11(9)16-7-3-6-15-2/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyDVYBYHQTGMWBQW-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(3-methoxypropoxy)-3-methylbenzoic acid (CID 62703570) is 4-(3-methoxypropoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-methoxypropoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-methoxypropoxy)-3-methylbenzoic acid is COCCCOc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(3-methoxypropoxy)-3-methylbenzoic acid?
The InChIKey is DVYBYHQTGMWBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9-8-10(12(13)14)4-5-11(9)16-7-3-6-15-2/h4-5,8H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(3-methoxypropoxy)-3-methylbenzoic acid?
4-(3-methoxypropoxy)-3-methylbenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropoxy)-3-methylbenzoic acid is sourced from PubChem (CID 62703570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).