6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid

C15H22O4 — CID 171905909

IUPAC6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(=O)CCCOC1(CC)C=CC=CC1C(=O)O
InChIInChI=1S/C15H22O4/c1-3-12(16)8-7-11-19-15(4-2)10-6-5-9-13(15)14(17)18/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,17,18)
InChIKeyNHLONEYLTMGAQL-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.74
Rot. Bonds8

About 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid

6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 171905909) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID171905909
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(=O)CCCOC1(CC)C=CC=CC1C(=O)O
InChIInChI=1S/C15H22O4/c1-3-12(16)8-7-11-19-15(4-2)10-6-5-9-13(15)14(17)18/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,17,18)
InChIKeyNHLONEYLTMGAQL-UHFFFAOYSA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 171905909) is 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid is CCC(=O)CCCOC1(CC)C=CC=CC1C(=O)O.
What is the InChIKey of 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NHLONEYLTMGAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-12(16)8-7-11-19-15(4-2)10-6-5-9-13(15)14(17)18/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,17,18).
What are the key properties of 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 171905909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).