4-(6-phenoxyhexyl)heptane-3,5-dione

C19H28O3 — CID 514057

IUPAC4-(6-phenoxyhexyl)heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccccc1)C(=O)CC
InChIInChI=1S/C19H28O3/c1-3-18(20)17(19(21)4-2)14-10-5-6-11-15-22-16-12-8-7-9-13-16/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3
InChIKeyPEMKJJMFYBKFTI-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.59
Rot. Bonds12

About 4-(6-phenoxyhexyl)heptane-3,5-dione

4-(6-phenoxyhexyl)heptane-3,5-dione (PubChem CID 514057) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-(6-phenoxyhexyl)heptane-3,5-dione.

Molecular Properties

Compound Name4-(6-phenoxyhexyl)heptane-3,5-dione
PubChem CID514057
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name4-(6-phenoxyhexyl)heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccccc1)C(=O)CC
InChIInChI=1S/C19H28O3/c1-3-18(20)17(19(21)4-2)14-10-5-6-11-15-22-16-12-8-7-9-13-16/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3
InChIKeyPEMKJJMFYBKFTI-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

CID 61007
CID 61007
CID 19137
CID 19137
CID 31231
CID 31231
CID 43046
CID 43046
CID 61434
CID 61434
CID 78304
CID 78304
CID 64813
CID 64813
CID 105551
CID 105551
CID 59236950
CID 59236950
CID 92035818
CID 92035818
CID 2255935
CID 2255935
CID 2878770
CID 2878770

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenoxyhexyl)heptane-3,5-dione?
The IUPAC name of 4-(6-phenoxyhexyl)heptane-3,5-dione (CID 514057) is 4-(6-phenoxyhexyl)heptane-3,5-dione.
What is the SMILES notation for 4-(6-phenoxyhexyl)heptane-3,5-dione?
The canonical SMILES for 4-(6-phenoxyhexyl)heptane-3,5-dione is CCC(=O)C(CCCCCCOc1ccccc1)C(=O)CC.
What is the InChIKey of 4-(6-phenoxyhexyl)heptane-3,5-dione?
The InChIKey is PEMKJJMFYBKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-18(20)17(19(21)4-2)14-10-5-6-11-15-22-16-12-8-7-9-13-16/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3.
What are the key properties of 4-(6-phenoxyhexyl)heptane-3,5-dione?
4-(6-phenoxyhexyl)heptane-3,5-dione has a molecular weight of 304.43 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-phenoxyhexyl)heptane-3,5-dione is sourced from PubChem (CID 514057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).