3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H32O4 — CID 78237826

IUPAC3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCCCCCOC1CCC2C(=O)C(Oc3ccc(CC)cc3)=COC2C1
InChIInChI=1S/C23H32O4/c1-3-5-6-7-14-25-19-12-13-20-21(15-19)26-16-22(23(20)24)27-18-10-8-17(4-2)9-11-18/h8-11,16,19-21H,3-7,12-15H2,1-2H3
InChIKeyJDJAREZUJZGPAF-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.20
Rot. Bonds9

About 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78237826) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78237826
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCCCCCOC1CCC2C(=O)C(Oc3ccc(CC)cc3)=COC2C1
InChIInChI=1S/C23H32O4/c1-3-5-6-7-14-25-19-12-13-20-21(15-19)26-16-22(23(20)24)27-18-10-8-17(4-2)9-11-18/h8-11,16,19-21H,3-7,12-15H2,1-2H3
InChIKeyJDJAREZUJZGPAF-UHFFFAOYSA-N
XLogP5.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78237826) is 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCCCCCOC1CCC2C(=O)C(Oc3ccc(CC)cc3)=COC2C1.
What is the InChIKey of 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is JDJAREZUJZGPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-3-5-6-7-14-25-19-12-13-20-21(15-19)26-16-22(23(20)24)27-18-10-8-17(4-2)9-11-18/h8-11,16,19-21H,3-7,12-15H2,1-2H3.
What are the key properties of 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 372.51 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenoxy)-7-hexoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78237826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).