4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione

C30H46O6 — CID 3007325

IUPAC4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCOc1ccc(OCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C30H46O6/c1-5-27(31)25(28(32)6-2)15-11-9-13-21-35-23-17-19-24(20-18-23)36-22-14-10-12-16-26(29(33)7-3)30(34)8-4/h17-20,25-26H,5-16,21-22H2,1-4H3
InChIKeyZHMUEOZXOKOLOJ-UHFFFAOYSA-N
MW502.69 g/mol
LogP6.71
Rot. Bonds22

About 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione

4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione (PubChem CID 3007325) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione
PubChem CID3007325
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCOc1ccc(OCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C30H46O6/c1-5-27(31)25(28(32)6-2)15-11-9-13-21-35-23-17-19-24(20-18-23)36-22-14-10-12-16-26(29(33)7-3)30(34)8-4/h17-20,25-26H,5-16,21-22H2,1-4H3
InChIKeyZHMUEOZXOKOLOJ-UHFFFAOYSA-N
XLogP6.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 56.71
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-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione?
The IUPAC name of 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione (CID 3007325) is 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione.
What is the SMILES notation for 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione?
The canonical SMILES for 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione is CCC(=O)C(CCCCCOc1ccc(OCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC.
What is the InChIKey of 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione?
The InChIKey is ZHMUEOZXOKOLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-5-27(31)25(28(32)6-2)15-11-9-13-21-35-23-17-19-24(20-18-23)36-22-14-10-12-16-26(29(33)7-3)30(34)8-4/h17-20,25-26H,5-16,21-22H2,1-4H3.
What are the key properties of 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione?
4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione has a molecular weight of 502.69 g/mol, XLogP of 6.71, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione is sourced from PubChem (CID 3007325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).