4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid

C22H26O3 — CID 123689651

IUPAC4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid
SMILESCCOCc1c(C)cc(C)c(C=CCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C22H26O3/c1-5-25-14-21-16(3)13-15(2)20(17(21)4)8-6-7-18-9-11-19(12-10-18)22(23)24/h6,8-13H,5,7,14H2,1-4H3,(H,23,24)
InChIKeyORICVXVFSBACCN-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.10
Rot. Bonds7

About 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid

4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid (PubChem CID 123689651) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid
PubChem CID123689651
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid
SMILESCCOCc1c(C)cc(C)c(C=CCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C22H26O3/c1-5-25-14-21-16(3)13-15(2)20(17(21)4)8-6-7-18-9-11-19(12-10-18)22(23)24/h6,8-13H,5,7,14H2,1-4H3,(H,23,24)
InChIKeyORICVXVFSBACCN-UHFFFAOYSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid?
The IUPAC name of 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid (CID 123689651) is 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid?
The canonical SMILES for 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid is CCOCc1c(C)cc(C)c(C=CCc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid?
The InChIKey is ORICVXVFSBACCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-5-25-14-21-16(3)13-15(2)20(17(21)4)8-6-7-18-9-11-19(12-10-18)22(23)24/h6,8-13H,5,7,14H2,1-4H3,(H,23,24).
What are the key properties of 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid?
4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid has a molecular weight of 338.45 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid is sourced from PubChem (CID 123689651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).