3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid

C15H20O3 — CID 63015767

IUPAC3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
SMILESCc1ccc(C)c(CC2(C(=O)O)CCCOC2)c1
InChIInChI=1S/C15H20O3/c1-11-4-5-12(2)13(8-11)9-15(14(16)17)6-3-7-18-10-15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeySSAOBESBOHGYSR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.73
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid

3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid (PubChem CID 63015767) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
PubChem CID63015767
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
SMILESCc1ccc(C)c(CC2(C(=O)O)CCCOC2)c1
InChIInChI=1S/C15H20O3/c1-11-4-5-12(2)13(8-11)9-15(14(16)17)6-3-7-18-10-15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeySSAOBESBOHGYSR-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62740971
3-[(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 63132715
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
CID 55149955
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166247972
3-[(2,4,6-trimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62739415
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 114113234
3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 103748152
3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid
CID 167833164
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
2-[(2,5-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174492

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid (CID 63015767) is 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid is Cc1ccc(C)c(CC2(C(=O)O)CCCOC2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid?
The InChIKey is SSAOBESBOHGYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-4-5-12(2)13(8-11)9-15(14(16)17)6-3-7-18-10-15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid?
3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63015767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).