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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Related Compounds

phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate
CID 514085
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
CID 5011278
1-propan-2-yl-4-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]benzene
CID 176559998
1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 162476675
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664
2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]nonanoic acid
CID 67681566
2-[2-[4-(4-propoxybutoxy)phenyl]pyrimidin-5-yl]undecanoic acid
CID 67681684
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione
CID 514066
1-phenoxy-4-(3-propoxypropoxy)benzene
CID 14353104

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).