3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid

C14H18O4 — CID 116871772

IUPAC3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid
SMILESCOc1cc(C(C)C)ccc1C1(C(=O)O)COC1
InChIInChI=1S/C14H18O4/c1-9(2)10-4-5-11(12(6-10)17-3)14(13(15)16)7-18-8-14/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyAUTHEVIHBJFULH-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.17
Rot. Bonds4

About 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid

3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid (PubChem CID 116871772) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid
PubChem CID116871772
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid
SMILESCOc1cc(C(C)C)ccc1C1(C(=O)O)COC1
InChIInChI=1S/C14H18O4/c1-9(2)10-4-5-11(12(6-10)17-3)14(13(15)16)7-18-8-14/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyAUTHEVIHBJFULH-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxy-4-propan-2-ylphenyl)oxetan-3-ol
CID 116872986
3-(chloromethyl)-3-(2-methoxy-4-propan-2-ylphenyl)oxetane
CID 116871414
3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid
CID 116871779
1-[(2-methoxy-4-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242735
3-(2-propan-2-ylphenyl)oxetane-3-carboxylic acid
CID 167456442
1-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117446153
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
3-(2-methoxy-4,6-dimethylphenyl)oxetane-3-carboxylic acid
CID 116871795
1-[3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)oxetan-3-yl]ethanone
CID 116873715
1-amino-N-(2-methoxy-4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 115189608
3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid
CID 116989347
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid (CID 116871772) is 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid is COc1cc(C(C)C)ccc1C1(C(=O)O)COC1.
What is the InChIKey of 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid?
The InChIKey is AUTHEVIHBJFULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)10-4-5-11(12(6-10)17-3)14(13(15)16)7-18-8-14/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid?
3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116871772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).