6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid

C15H22O4 — CID 171905908

IUPAC6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(OCCCCC(C)=O)C=CC=CC1C(=O)O
InChIInChI=1S/C15H22O4/c1-3-15(19-11-7-5-8-12(2)16)10-6-4-9-13(15)14(17)18/h4,6,9-10,13H,3,5,7-8,11H2,1-2H3,(H,17,18)
InChIKeyXNSARYUJGQTESO-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.74
Rot. Bonds8

About 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid

6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 171905908) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID171905908
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(OCCCCC(C)=O)C=CC=CC1C(=O)O
InChIInChI=1S/C15H22O4/c1-3-15(19-11-7-5-8-12(2)16)10-6-4-9-13(15)14(17)18/h4,6,9-10,13H,3,5,7-8,11H2,1-2H3,(H,17,18)
InChIKeyXNSARYUJGQTESO-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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Related Compounds

3-hydroxy-8-((E)-10-hydroxy-10-methylpentenyl)-2,4-dimethyltetrahydropyranone
CID 139587256
4-Hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one
CID 162924761
diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate
CID 122368755
2-Ethyl-4-oxohexylsalicylic acid
CID 171905909
2-Ethyl-5-hydroxyhexylsalicylic acid
CID 171905910
2-Ethyl-4-hydroxyhexylsalicylic acid
CID 171905911
2-Ethyl-6-hydroxyhexylsalicylic acid
CID 171905915
6-Butyl-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 21652361
2-Acetyloxycyclohex-3-ene-1-carboxylic acid
CID 21873613
3-(4-Hydroxy-2-oxooxan-4-yl)propyl octa-2,4-dienoate
CID 57309878
Tert-butyl 6-ethyl-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 66871060
6-Ethyl-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67107668

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 171905908) is 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid is CCC1(OCCCCC(C)=O)C=CC=CC1C(=O)O.
What is the InChIKey of 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XNSARYUJGQTESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-15(19-11-7-5-8-12(2)16)10-6-4-9-13(15)14(17)18/h4,6,9-10,13H,3,5,7-8,11H2,1-2H3,(H,17,18).
What are the key properties of 6-ethyl-6-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-ethyl-6-(5-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-(5-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 171905908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).