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

C25H40O5 — CID 21429322

IUPAC4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione
SMILESCCCOCCCOc1ccc(OCCCCCCC(C(=O)CC)C(=O)CC)cc1
InChIInChI=1S/C25H40O5/c1-4-17-28-18-11-20-30-22-15-13-21(14-16-22)29-19-10-8-7-9-12-23(24(26)5-2)25(27)6-3/h13-16,23H,4-12,17-20H2,1-3H3
InChIKeySHXDNHGJXDQBAH-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.79
Rot. Bonds19

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

4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione (PubChem CID 21429322) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione
PubChem CID21429322
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione
SMILESCCCOCCCOc1ccc(OCCCCCCC(C(=O)CC)C(=O)CC)cc1
InChIInChI=1S/C25H40O5/c1-4-17-28-18-11-20-30-22-15-13-21(14-16-22)29-19-10-8-7-9-12-23(24(26)5-2)25(27)6-3/h13-16,23H,4-12,17-20H2,1-3H3
InChIKeySHXDNHGJXDQBAH-UHFFFAOYSA-N
XLogP5.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione (CID 21429322) is 4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione is CCCOCCCOc1ccc(OCCCCCCC(C(=O)CC)C(=O)CC)cc1.
What is the InChIKey of 4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione?
The InChIKey is SHXDNHGJXDQBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-4-17-28-18-11-20-30-22-15-13-21(14-16-22)29-19-10-8-7-9-12-23(24(26)5-2)25(27)6-3/h13-16,23H,4-12,17-20H2,1-3H3.
What are the key properties of 4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione?
4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione has a molecular weight of 420.59 g/mol, XLogP of 5.79, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione is sourced from PubChem (CID 21429322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).