4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione

C21H33NO3 — CID 514060

IUPAC4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1cccc(N(C)C)c1)C(=O)CC
InChIInChI=1S/C21H33NO3/c1-5-20(23)19(21(24)6-2)14-9-7-8-10-15-25-18-13-11-12-17(16-18)22(3)4/h11-13,16,19H,5-10,14-15H2,1-4H3
InChIKeyGHHRWVCDAOTWII-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.66
Rot. Bonds13

About 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione

4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione (PubChem CID 514060) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione
PubChem CID514060
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1cccc(N(C)C)c1)C(=O)CC
InChIInChI=1S/C21H33NO3/c1-5-20(23)19(21(24)6-2)14-9-7-8-10-15-25-18-13-11-12-17(16-18)22(3)4/h11-13,16,19H,5-10,14-15H2,1-4H3
InChIKeyGHHRWVCDAOTWII-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione (CID 514060) is 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCOc1cccc(N(C)C)c1)C(=O)CC.
What is the InChIKey of 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione?
The InChIKey is GHHRWVCDAOTWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-5-20(23)19(21(24)6-2)14-9-7-8-10-15-25-18-13-11-12-17(16-18)22(3)4/h11-13,16,19H,5-10,14-15H2,1-4H3.
What are the key properties of 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione?
4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione has a molecular weight of 347.50 g/mol, XLogP of 4.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione is sourced from PubChem (CID 514060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).