4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione

C34H54O6 — CID 3007327

IUPAC4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCCOc1ccc(OCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C34H54O6/c1-5-31(35)29(32(36)6-2)19-15-11-9-13-17-25-39-27-21-23-28(24-22-27)40-26-18-14-10-12-16-20-30(33(37)7-3)34(38)8-4/h21-24,29-30H,5-20,25-26H2,1-4H3
InChIKeySTKWFNNBBPHWSR-UHFFFAOYSA-N
MW558.80 g/mol
LogP8.27
Rot. Bonds26

About 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione

4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione (PubChem CID 3007327) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione
PubChem CID3007327
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCCOc1ccc(OCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C34H54O6/c1-5-31(35)29(32(36)6-2)19-15-11-9-13-17-25-39-27-21-23-28(24-22-27)40-26-18-14-10-12-16-20-30(33(37)7-3)34(38)8-4/h21-24,29-30H,5-20,25-26H2,1-4H3
InChIKeySTKWFNNBBPHWSR-UHFFFAOYSA-N
XLogP8.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 58.27
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-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione?
The IUPAC name of 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione (CID 3007327) is 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione.
What is the SMILES notation for 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione?
The canonical SMILES for 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione is CCC(=O)C(CCCCCCCOc1ccc(OCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC.
What is the InChIKey of 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione?
The InChIKey is STKWFNNBBPHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O6/c1-5-31(35)29(32(36)6-2)19-15-11-9-13-17-25-39-27-21-23-28(24-22-27)40-26-18-14-10-12-16-20-30(33(37)7-3)34(38)8-4/h21-24,29-30H,5-20,25-26H2,1-4H3.
What are the key properties of 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione?
4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione has a molecular weight of 558.80 g/mol, XLogP of 8.27, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione is sourced from PubChem (CID 3007327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).