4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid

C15H20O3 — CID 55132767

IUPAC4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CCOCC2)cc1C
InChIInChI=1S/C15H20O3/c1-11-3-4-13(9-12(11)2)10-15(14(16)17)5-7-18-8-6-15/h3-4,9H,5-8,10H2,1-2H3,(H,16,17)
InChIKeyDYLJHDKHIINWGC-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.73
Rot. Bonds3

About 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid

4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid (PubChem CID 55132767) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid
PubChem CID55132767
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CCOCC2)cc1C
InChIInChI=1S/C15H20O3/c1-11-3-4-13(9-12(11)2)10-15(14(16)17)5-7-18-8-6-15/h3-4,9H,5-8,10H2,1-2H3,(H,16,17)
InChIKeyDYLJHDKHIINWGC-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

1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 165484489
4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
CID 62906139
1-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82291603
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62740971
1-[(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928817
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 83079953
1-[(3,4-dimethylphenyl)methyl]cyclopropan-1-ol
CID 62669689
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
(4-aminooxan-4-yl)-(3,4-dimethylphenyl)methanone
CID 116604621
3-[(2,4,6-trimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62739415

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid (CID 55132767) is 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid is Cc1ccc(CC2(C(=O)O)CCOCC2)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid?
The InChIKey is DYLJHDKHIINWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-3-4-13(9-12(11)2)10-15(14(16)17)5-7-18-8-6-15/h3-4,9H,5-8,10H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid?
4-[(3,4-dimethylphenyl)methyl]oxane-4-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 4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55132767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).