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

C15H24O4 — CID 171905915

IUPAC6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(OCCCCCCO)C=CC=CC1C(=O)O
InChIInChI=1S/C15H24O4/c1-2-15(19-12-8-4-3-7-11-16)10-6-5-9-13(15)14(17)18/h5-6,9-10,13,16H,2-4,7-8,11-12H2,1H3,(H,17,18)
InChIKeyXDDWBEJHLYQMSY-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.53
Rot. Bonds9

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

6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 171905915) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID171905915
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(OCCCCCCO)C=CC=CC1C(=O)O
InChIInChI=1S/C15H24O4/c1-2-15(19-12-8-4-3-7-11-16)10-6-5-9-13(15)14(17)18/h5-6,9-10,13,16H,2-4,7-8,11-12H2,1H3,(H,17,18)
InChIKeyXDDWBEJHLYQMSY-UHFFFAOYSA-N
XLogP2.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
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-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 171905915) is 6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid is CCC1(OCCCCCCO)C=CC=CC1C(=O)O.
What is the InChIKey of 6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XDDWBEJHLYQMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-2-15(19-12-8-4-3-7-11-16)10-6-5-9-13(15)14(17)18/h5-6,9-10,13,16H,2-4,7-8,11-12H2,1H3,(H,17,18).
What are the key properties of 6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-(6-hydroxyhexoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 171905915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).