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

C27H40O6 — CID 3007322

IUPAC4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCOc1ccc(OCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C27H40O6/c1-5-24(28)22(25(29)6-2)12-9-10-18-32-20-14-16-21(17-15-20)33-19-11-13-23(26(30)7-3)27(31)8-4/h14-17,22-23H,5-13,18-19H2,1-4H3
InChIKeyPKFZTIBEPZRBTA-UHFFFAOYSA-N
MW460.61 g/mol
LogP5.54
Rot. Bonds19

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

4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione (PubChem CID 3007322) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione
PubChem CID3007322
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCOc1ccc(OCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C27H40O6/c1-5-24(28)22(25(29)6-2)12-9-10-18-32-20-14-16-21(17-15-20)33-19-11-13-23(26(30)7-3)27(31)8-4/h14-17,22-23H,5-13,18-19H2,1-4H3
InChIKeyPKFZTIBEPZRBTA-UHFFFAOYSA-N
XLogP5.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.54
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-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione?
The IUPAC name of 4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione (CID 3007322) is 4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione.
What is the SMILES notation for 4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione?
The canonical SMILES for 4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione is CCC(=O)C(CCCCOc1ccc(OCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC.
What is the InChIKey of 4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione?
The InChIKey is PKFZTIBEPZRBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-5-24(28)22(25(29)6-2)12-9-10-18-32-20-14-16-21(17-15-20)33-19-11-13-23(26(30)7-3)27(31)8-4/h14-17,22-23H,5-13,18-19H2,1-4H3.
What are the key properties of 4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione?
4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione has a molecular weight of 460.61 g/mol, XLogP of 5.54, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-oxo-4-propanoylheptoxy)phenoxy]butyl]heptane-3,5-dione is sourced from PubChem (CID 3007322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).