4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione

C36H58O6 — CID 3007328

IUPAC4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCCCOc1ccc(OCCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C36H58O6/c1-5-33(37)31(34(38)6-2)21-17-13-9-11-15-19-27-41-29-23-25-30(26-24-29)42-28-20-16-12-10-14-18-22-32(35(39)7-3)36(40)8-4/h23-26,31-32H,5-22,27-28H2,1-4H3
InChIKeyHNJILKKEBZKEBA-UHFFFAOYSA-N
MW586.85 g/mol
LogP9.05
Rot. Bonds28

About 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione

4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione (PubChem CID 3007328) has the molecular formula C36H58O6 and a molecular weight of 586.85 g/mol. Its IUPAC name is 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione
PubChem CID3007328
Molecular FormulaC36H58O6
Molecular Weight586.85 g/mol
Exact Mass586.42
IUPAC Name4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCCCOc1ccc(OCCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C36H58O6/c1-5-33(37)31(34(38)6-2)21-17-13-9-11-15-19-27-41-29-23-25-30(26-24-29)42-28-20-16-12-10-14-18-22-32(35(39)7-3)36(40)8-4/h23-26,31-32H,5-22,27-28H2,1-4H3
InChIKeyHNJILKKEBZKEBA-UHFFFAOYSA-N
XLogP9.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 59.05
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-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione?
The IUPAC name of 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione (CID 3007328) is 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione.
What is the SMILES notation for 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione?
The canonical SMILES for 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione is CCC(=O)C(CCCCCCCCOc1ccc(OCCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC.
What is the InChIKey of 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione?
The InChIKey is HNJILKKEBZKEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O6/c1-5-33(37)31(34(38)6-2)21-17-13-9-11-15-19-27-41-29-23-25-30(26-24-29)42-28-20-16-12-10-14-18-22-32(35(39)7-3)36(40)8-4/h23-26,31-32H,5-22,27-28H2,1-4H3.
What are the key properties of 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione?
4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione has a molecular weight of 586.85 g/mol, XLogP of 9.05, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(10-oxo-9-propanoyldodecoxy)phenoxy]octyl]heptane-3,5-dione is sourced from PubChem (CID 3007328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).