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

C20H30O4 — CID 514056

IUPAC4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccc(OC)cc1)C(=O)CC
InChIInChI=1S/C20H30O4/c1-4-19(21)18(20(22)5-2)10-8-6-7-9-15-24-17-13-11-16(23-3)12-14-17/h11-14,18H,4-10,15H2,1-3H3
InChIKeyQAFRZMLZDAPVGI-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.60
Rot. Bonds13

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

4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione (PubChem CID 514056) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione
PubChem CID514056
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccc(OC)cc1)C(=O)CC
InChIInChI=1S/C20H30O4/c1-4-19(21)18(20(22)5-2)10-8-6-7-9-15-24-17-13-11-16(23-3)12-14-17/h11-14,18H,4-10,15H2,1-3H3
InChIKeyQAFRZMLZDAPVGI-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.60
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-(4-methoxyphenoxy)hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione (CID 514056) is 4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCOc1ccc(OC)cc1)C(=O)CC.
What is the InChIKey of 4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione?
The InChIKey is QAFRZMLZDAPVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-19(21)18(20(22)5-2)10-8-6-7-9-15-24-17-13-11-16(23-3)12-14-17/h11-14,18H,4-10,15H2,1-3H3.
What are the key properties of 4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione?
4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione has a molecular weight of 334.46 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxyphenoxy)hexyl]heptane-3,5-dione is sourced from PubChem (CID 514056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).