4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione

C26H38O6 — CID 3007321

IUPAC4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCOc1ccc(OCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C26H38O6/c1-5-23(27)21(24(28)6-2)11-9-17-31-19-13-15-20(16-14-19)32-18-10-12-22(25(29)7-3)26(30)8-4/h13-16,21-22H,5-12,17-18H2,1-4H3
InChIKeyIVDIUOLOWJOKPB-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.15
Rot. Bonds18

About 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione

4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione (PubChem CID 3007321) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione
PubChem CID3007321
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCOc1ccc(OCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C26H38O6/c1-5-23(27)21(24(28)6-2)11-9-17-31-19-13-15-20(16-14-19)32-18-10-12-22(25(29)7-3)26(30)8-4/h13-16,21-22H,5-12,17-18H2,1-4H3
InChIKeyIVDIUOLOWJOKPB-UHFFFAOYSA-N
XLogP5.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione?
The IUPAC name of 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione (CID 3007321) is 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione.
What is the SMILES notation for 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione?
The canonical SMILES for 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione is CCC(=O)C(CCCOc1ccc(OCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC.
What is the InChIKey of 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione?
The InChIKey is IVDIUOLOWJOKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-5-23(27)21(24(28)6-2)11-9-17-31-19-13-15-20(16-14-19)32-18-10-12-22(25(29)7-3)26(30)8-4/h13-16,21-22H,5-12,17-18H2,1-4H3.
What are the key properties of 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione?
4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione has a molecular weight of 446.58 g/mol, XLogP of 5.15, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione is sourced from PubChem (CID 3007321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).