[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate

C21H26O4 — CID 46904840

IUPAC[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C21H26O4/c1-4-5-6-7-11-19(23)25-17-10-8-9-15(12-17)18-13-16(22)14-21(2,3)20(18)24/h8-10,12-13H,4-7,11,14H2,1-3H3
InChIKeyANBBAEKKDHDIAA-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.51
Rot. Bonds7

About [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate

[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate (PubChem CID 46904840) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate.

Molecular Properties

Compound Name[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate
PubChem CID46904840
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C21H26O4/c1-4-5-6-7-11-19(23)25-17-10-8-9-15(12-17)18-13-16(22)14-21(2,3)20(18)24/h8-10,12-13H,4-7,11,14H2,1-3H3
InChIKeyANBBAEKKDHDIAA-UHFFFAOYSA-N
XLogP4.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate?
The IUPAC name of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate (CID 46904840) is [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate.
What is the SMILES notation for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate?
The canonical SMILES for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate is CCCCCCC(=O)Oc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1.
What is the InChIKey of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate?
The InChIKey is ANBBAEKKDHDIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-5-6-7-11-19(23)25-17-10-8-9-15(12-17)18-13-16(22)14-21(2,3)20(18)24/h8-10,12-13H,4-7,11,14H2,1-3H3.
What are the key properties of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate?
[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate has a molecular weight of 342.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] heptanoate is sourced from PubChem (CID 46904840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).