5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid

C14H18O4 — CID 62299571

IUPAC5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
SMILESCc1ccc(OCC2CCC(C(=O)O)O2)cc1C
InChIInChI=1S/C14H18O4/c1-9-3-4-11(7-10(9)2)17-8-12-5-6-13(18-12)14(15)16/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,15,16)
InChIKeySQYPJGUHWHWFOZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.31
Rot. Bonds4

About 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid

5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 62299571) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID62299571
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
SMILESCc1ccc(OCC2CCC(C(=O)O)O2)cc1C
InChIInChI=1S/C14H18O4/c1-9-3-4-11(7-10(9)2)17-8-12-5-6-13(18-12)14(15)16/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,15,16)
InChIKeySQYPJGUHWHWFOZ-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298691
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991
5-[(2,6-dimethoxy-4-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298871
5-[[3-(dimethylamino)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62300799
[5-[(3,4-dimethylphenoxy)methyl]oxolan-2-yl]methanamine
CID 62452869
5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62301158
5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62298692
5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid
CID 55187019
5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299573
5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 81322292
5-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxolane-2-carboxylic acid
CID 107742364
5-[(3-methyl-4-nitrophenoxy)methyl]oxolane-2-carbohydrazide
CID 63574932

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid (CID 62299571) is 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid is Cc1ccc(OCC2CCC(C(=O)O)O2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is SQYPJGUHWHWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-3-4-11(7-10(9)2)17-8-12-5-6-13(18-12)14(15)16/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid?
5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).