4-(2-methylphenyl)oxane-4-carboxylic acid

C13H16O3 — CID 18524018

IUPAC4-(2-methylphenyl)oxane-4-carboxylic acid
SMILESCc1ccccc1C1(C(=O)O)CCOCC1
InChIInChI=1S/C13H16O3/c1-10-4-2-3-5-11(10)13(12(14)15)6-8-16-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyGJTUCHXNPLAZDW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.13
Rot. Bonds2

About 4-(2-methylphenyl)oxane-4-carboxylic acid

4-(2-methylphenyl)oxane-4-carboxylic acid (PubChem CID 18524018) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(2-methylphenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)oxane-4-carboxylic acid
PubChem CID18524018
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(2-methylphenyl)oxane-4-carboxylic acid
SMILESCc1ccccc1C1(C(=O)O)CCOCC1
InChIInChI=1S/C13H16O3/c1-10-4-2-3-5-11(10)13(12(14)15)6-8-16-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyGJTUCHXNPLAZDW-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Hexyl phenylacetate
CID 221691
Butyl phenylacetate
CID 31210
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Pentyl phenylacetate
CID 98492
Methyl p-tert-butylphenylacetate
CID 605629
Benzeneacetic acid, 4-(1,1-dimethylethyl)-
CID 118343
o-Tolylacetic acid
CID 69519
Tetrahydro-2,2-dimethyl-4-phenyl-2H-pyran-4-acetic acid
CID 2877764
2,2-Diphenylbutyric acid
CID 77902
Benzeneacetic acid, alpha-phenyl-alpha-propyl-
CID 96732
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-methylphenyl)oxane-4-carboxylic acid (CID 18524018) is 4-(2-methylphenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-methylphenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-methylphenyl)oxane-4-carboxylic acid is Cc1ccccc1C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2-methylphenyl)oxane-4-carboxylic acid?
The InChIKey is GJTUCHXNPLAZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-4-2-3-5-11(10)13(12(14)15)6-8-16-9-7-13/h2-5H,6-9H2,1H3,(H,14,15).
What are the key properties of 4-(2-methylphenyl)oxane-4-carboxylic acid?
4-(2-methylphenyl)oxane-4-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 18524018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).