4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid

C18H18O6 — CID 172834763

IUPAC4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)ccc(-c2cc(OC)cc(OC)c2)c1C(=O)O
InChIInChI=1S/C18H18O6/c1-4-13-15(17(19)20)6-5-14(16(13)18(21)22)10-7-11(23-2)9-12(8-10)24-3/h5-9H,4H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyVZQYQQXHMZWLRJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.33
Rot. Bonds6

About 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid

4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid (PubChem CID 172834763) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid
PubChem CID172834763
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)ccc(-c2cc(OC)cc(OC)c2)c1C(=O)O
InChIInChI=1S/C18H18O6/c1-4-13-15(17(19)20)6-5-14(16(13)18(21)22)10-7-11(23-2)9-12(8-10)24-3/h5-9H,4H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyVZQYQQXHMZWLRJ-UHFFFAOYSA-N
XLogP3.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid (CID 172834763) is 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid is CCc1c(C(=O)O)ccc(-c2cc(OC)cc(OC)c2)c1C(=O)O.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid?
The InChIKey is VZQYQQXHMZWLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-4-13-15(17(19)20)6-5-14(16(13)18(21)22)10-7-11(23-2)9-12(8-10)24-3/h5-9H,4H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid?
4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 172834763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).