3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid

C14H20O5 — CID 103177358

IUPAC3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
SMILESCOCCCOCCOc1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H20O5/c1-11-4-5-12(14(15)16)10-13(11)19-9-8-18-7-3-6-17-2/h4-5,10H,3,6-9H2,1-2H3,(H,15,16)
InChIKeyKDHGJBQGKCGVST-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.13
Rot. Bonds9

About 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid

3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid (PubChem CID 103177358) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
PubChem CID103177358
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
SMILESCOCCCOCCOc1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H20O5/c1-11-4-5-12(14(15)16)10-13(11)19-9-8-18-7-3-6-17-2/h4-5,10H,3,6-9H2,1-2H3,(H,15,16)
InChIKeyKDHGJBQGKCGVST-UHFFFAOYSA-N
XLogP2.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
2-[2-(3-methoxypropoxy)ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 103184405
3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid
CID 87126341
3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 82165928
ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 170966379
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid (CID 103177358) is 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid is COCCCOCCOc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid?
The InChIKey is KDHGJBQGKCGVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-11-4-5-12(14(15)16)10-13(11)19-9-8-18-7-3-6-17-2/h4-5,10H,3,6-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid?
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 103177358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).