2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid

C22H32O4 — CID 145469946

IUPAC2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2CC)c(OCC(=O)O)c1
InChIInChI=1S/C22H32O4/c1-4-6-7-8-16-12-19(23)22(20(13-16)26-14-21(24)25)18-11-15(3)9-10-17(18)5-2/h11-13,17-18,23H,4-10,14H2,1-3H3,(H,24,25)
InChIKeyNHNHQYOFOURZKF-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.44
Rot. Bonds9

About 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid

2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid (PubChem CID 145469946) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid
PubChem CID145469946
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2CC)c(OCC(=O)O)c1
InChIInChI=1S/C22H32O4/c1-4-6-7-8-16-12-19(23)22(20(13-16)26-14-21(24)25)18-11-15(3)9-10-17(18)5-2/h11-13,17-18,23H,4-10,14H2,1-3H3,(H,24,25)
InChIKeyNHNHQYOFOURZKF-UHFFFAOYSA-N
XLogP5.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid?
The IUPAC name of 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid (CID 145469946) is 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid?
The canonical SMILES for 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid is CCCCCc1cc(O)c(C2C=C(C)CCC2CC)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid?
The InChIKey is NHNHQYOFOURZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-4-6-7-8-16-12-19(23)22(20(13-16)26-14-21(24)25)18-11-15(3)9-10-17(18)5-2/h11-13,17-18,23H,4-10,14H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid?
2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid has a molecular weight of 360.49 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid is sourced from PubChem (CID 145469946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).