4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid

C15H20O4 — CID 65158770

IUPAC4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(OCCCC2CCCO2)c1
InChIInChI=1S/C15H20O4/c1-11-6-7-13(15(16)17)14(10-11)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyYQJWAZFAUHPCTG-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.03
Rot. Bonds6

About 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid

4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid (PubChem CID 65158770) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
PubChem CID65158770
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(OCCCC2CCCO2)c1
InChIInChI=1S/C15H20O4/c1-11-6-7-13(15(16)17)14(10-11)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyYQJWAZFAUHPCTG-UHFFFAOYSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.03
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

2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 65158556
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
CID 65158380
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
5-methoxy-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159007
[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid
CID 65162445
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
5-ethyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
CID 65158382
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid?
The IUPAC name of 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid (CID 65158770) is 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid is Cc1ccc(C(=O)O)c(OCCCC2CCCO2)c1.
What is the InChIKey of 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid?
The InChIKey is YQJWAZFAUHPCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11-6-7-13(15(16)17)14(10-11)19-9-3-5-12-4-2-8-18-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid?
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid is sourced from PubChem (CID 65158770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).