4-(3-methoxyphenyl)oxane-3-carboxylic acid

C13H16O4 — CID 84798102

IUPAC4-(3-methoxyphenyl)oxane-3-carboxylic acid
SMILESCOc1cccc(C2CCOCC2C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-16-10-4-2-3-9(7-10)11-5-6-17-8-12(11)13(14)15/h2-4,7,11-12H,5-6,8H2,1H3,(H,14,15)
InChIKeyRGWPZWUASAWZRN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds3

About 4-(3-methoxyphenyl)oxane-3-carboxylic acid

4-(3-methoxyphenyl)oxane-3-carboxylic acid (PubChem CID 84798102) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxyphenyl)oxane-3-carboxylic acid
PubChem CID84798102
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(3-methoxyphenyl)oxane-3-carboxylic acid
SMILESCOc1cccc(C2CCOCC2C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-16-10-4-2-3-9(7-10)11-5-6-17-8-12(11)13(14)15/h2-4,7,11-12H,5-6,8H2,1H3,(H,14,15)
InChIKeyRGWPZWUASAWZRN-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105
(3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid
CID 178190203
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
4-(4-methylphenyl)oxane-3-carboxylic acid
CID 84787423
2-(3-methoxyphenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020565
(3R,4R)-4-(4-phenylphenyl)oxane-3-carboxylic acid
CID 68541435
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068
2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 83841819

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)oxane-3-carboxylic acid?
The IUPAC name of 4-(3-methoxyphenyl)oxane-3-carboxylic acid (CID 84798102) is 4-(3-methoxyphenyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4-(3-methoxyphenyl)oxane-3-carboxylic acid?
The canonical SMILES for 4-(3-methoxyphenyl)oxane-3-carboxylic acid is COc1cccc(C2CCOCC2C(=O)O)c1.
What is the InChIKey of 4-(3-methoxyphenyl)oxane-3-carboxylic acid?
The InChIKey is RGWPZWUASAWZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-10-4-2-3-9(7-10)11-5-6-17-8-12(11)13(14)15/h2-4,7,11-12H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 4-(3-methoxyphenyl)oxane-3-carboxylic acid?
4-(3-methoxyphenyl)oxane-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)oxane-3-carboxylic acid is sourced from PubChem (CID 84798102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).