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

C14H18O3 — CID 62740971

IUPAC3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
SMILESCc1ccc(C)c(CC2(C(=O)O)CCOC2)c1
InChIInChI=1S/C14H18O3/c1-10-3-4-11(2)12(7-10)8-14(13(15)16)5-6-17-9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyMQSYNADOISEBCS-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.34
Rot. Bonds3

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

3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid (PubChem CID 62740971) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
PubChem CID62740971
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
SMILESCc1ccc(C)c(CC2(C(=O)O)CCOC2)c1
InChIInChI=1S/C14H18O3/c1-10-3-4-11(2)12(7-10)8-14(13(15)16)5-6-17-9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyMQSYNADOISEBCS-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
3-[(2,4,6-trimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62739415
3-[(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 63132715
3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane
CID 66036150
3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 114851096
4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid
CID 55132767
3-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
1-[[(2,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242888
3-[(6-methyl-2-pyridinyl)methyl]oxolane-3-carboxylic acid
CID 79424949
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
3-[(N-ethyl-4-methylanilino)methyl]oxolane-3-carboxylic acid
CID 62272520

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid (CID 62740971) is 3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid is Cc1ccc(C)c(CC2(C(=O)O)CCOC2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid?
The InChIKey is MQSYNADOISEBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-3-4-11(2)12(7-10)8-14(13(15)16)5-6-17-9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid?
3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.34, 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]oxolane-3-carboxylic acid is sourced from PubChem (CID 62740971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).