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

C29H44O6 — CID 3007324

IUPAC4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCOc1ccc(OCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C29H44O6/c1-5-26(30)24(27(31)6-2)14-10-9-12-20-34-22-16-18-23(19-17-22)35-21-13-11-15-25(28(32)7-3)29(33)8-4/h16-19,24-25H,5-15,20-21H2,1-4H3
InChIKeyPEAPPZPJJKFQTF-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.32
Rot. Bonds21

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

4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione (PubChem CID 3007324) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione
PubChem CID3007324
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCOc1ccc(OCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C29H44O6/c1-5-26(30)24(27(31)6-2)14-10-9-12-20-34-22-16-18-23(19-17-22)35-21-13-11-15-25(28(32)7-3)29(33)8-4/h16-19,24-25H,5-15,20-21H2,1-4H3
InChIKeyPEAPPZPJJKFQTF-UHFFFAOYSA-N
XLogP6.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.32
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-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione?
The IUPAC name of 4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione (CID 3007324) is 4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione.
What is the SMILES notation for 4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione?
The canonical SMILES for 4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione is CCC(=O)C(CCCCCOc1ccc(OCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC.
What is the InChIKey of 4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione?
The InChIKey is PEAPPZPJJKFQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O6/c1-5-26(30)24(27(31)6-2)14-10-9-12-20-34-22-16-18-23(19-17-22)35-21-13-11-15-25(28(32)7-3)29(33)8-4/h16-19,24-25H,5-15,20-21H2,1-4H3.
What are the key properties of 4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione?
4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione has a molecular weight of 488.67 g/mol, XLogP of 6.32, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(6-oxo-5-propanoyloctoxy)phenoxy]pentyl]heptane-3,5-dione is sourced from PubChem (CID 3007324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).