4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione

C28H42O6 — CID 3007323

IUPAC4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCOc1ccc(OCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C28H42O6/c1-5-25(29)23(26(30)6-2)13-9-11-19-33-21-15-17-22(18-16-21)34-20-12-10-14-24(27(31)7-3)28(32)8-4/h15-18,23-24H,5-14,19-20H2,1-4H3
InChIKeyDLUBNXABZGPVPK-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.93
Rot. Bonds20

About 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione

4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione (PubChem CID 3007323) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione
PubChem CID3007323
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCOc1ccc(OCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C28H42O6/c1-5-25(29)23(26(30)6-2)13-9-11-19-33-21-15-17-22(18-16-21)34-20-12-10-14-24(27(31)7-3)28(32)8-4/h15-18,23-24H,5-14,19-20H2,1-4H3
InChIKeyDLUBNXABZGPVPK-UHFFFAOYSA-N
XLogP5.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.93
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-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione?
The IUPAC name of 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione (CID 3007323) is 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione.
What is the SMILES notation for 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione?
The canonical SMILES for 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione is CCC(=O)C(CCCCOc1ccc(OCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC.
What is the InChIKey of 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione?
The InChIKey is DLUBNXABZGPVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-5-25(29)23(26(30)6-2)13-9-11-19-33-21-15-17-22(18-16-21)34-20-12-10-14-24(27(31)7-3)28(32)8-4/h15-18,23-24H,5-14,19-20H2,1-4H3.
What are the key properties of 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione?
4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione has a molecular weight of 474.64 g/mol, XLogP of 5.93, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione is sourced from PubChem (CID 3007323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).