(E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid

C15H18O4 — CID 116873979

IUPAC(E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid
SMILESCOc1ccc(C2(/C=C/C(=O)O)COC2)c(C)c1C
InChIInChI=1S/C15H18O4/c1-10-11(2)13(18-3)5-4-12(10)15(8-19-9-15)7-6-14(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)/b7-6+
InChIKeyUZCIIOASURXYHF-VOTSOKGWSA-N
MW262.31 g/mol
LogP2.22
Rot. Bonds4

About (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid

(E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid (PubChem CID 116873979) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid
PubChem CID116873979
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid
SMILESCOc1ccc(C2(/C=C/C(=O)O)COC2)c(C)c1C
InChIInChI=1S/C15H18O4/c1-10-11(2)13(18-3)5-4-12(10)15(8-19-9-15)7-6-14(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)/b7-6+
InChIKeyUZCIIOASURXYHF-VOTSOKGWSA-N
XLogP2.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid with MolForge

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Related Compounds

3-methoxy-3-(4-methoxy-2,3-dimethylphenyl)oxetane
CID 116875962
1-(4-methoxy-2,3-dimethylphenyl)cyclopropane-1-carbohydrazide
CID 116844174
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956334
(Z)-3-[4-(2-methoxyphenyl)oxan-4-yl]prop-2-enamide
CID 170877017
1-[3-(2,4-dimethoxy-3-methylphenyl)oxetan-3-yl]-N-methylmethanamine
CID 116869271
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
1-(2,4-dimethoxy-3-methylphenyl)-N-methylcyclopropane-1-carbohydrazide
CID 116846077
3-(4-methoxy-2,3,6-trimethylphenyl)oxetane-3-carboxamide
CID 116876229
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
1-[(4-methoxy-2,3-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181819
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741
(E)-3-(3-bromo-6-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171004713

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid (CID 116873979) is (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid is COc1ccc(C2(/C=C/C(=O)O)COC2)c(C)c1C.
What is the InChIKey of (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid?
The InChIKey is UZCIIOASURXYHF-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-11(2)13(18-3)5-4-12(10)15(8-19-9-15)7-6-14(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid?
(E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methoxy-2,3-dimethylphenyl)oxetan-3-yl]prop-2-enoic acid is sourced from PubChem (CID 116873979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).