4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid

C18H18O4S — CID 6440014

IUPAC4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid
SMILESCc1cc(/C=C/c2cccs2)cc(C)c1OC(=O)CCC(=O)O
InChIInChI=1S/C18H18O4S/c1-12-10-14(5-6-15-4-3-9-23-15)11-13(2)18(12)22-17(21)8-7-16(19)20/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)/b6-5+
InChIKeyOIDYLVFJAIPWBI-AATRIKPKSA-N
MW330.41 g/mol
LogP4.31
Rot. Bonds6

About 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid

4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid (PubChem CID 6440014) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid
PubChem CID6440014
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid
SMILESCc1cc(/C=C/c2cccs2)cc(C)c1OC(=O)CCC(=O)O
InChIInChI=1S/C18H18O4S/c1-12-10-14(5-6-15-4-3-9-23-15)11-13(2)18(12)22-17(21)8-7-16(19)20/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)/b6-5+
InChIKeyOIDYLVFJAIPWBI-AATRIKPKSA-N
XLogP4.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid (CID 6440014) is 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid is Cc1cc(/C=C/c2cccs2)cc(C)c1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid?
The InChIKey is OIDYLVFJAIPWBI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18O4S/c1-12-10-14(5-6-15-4-3-9-23-15)11-13(2)18(12)22-17(21)8-7-16(19)20/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)/b6-5+.
What are the key properties of 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid?
4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid has a molecular weight of 330.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[(E)-2-thiophen-2-ylethenyl]phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 6440014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).