5-methoxy-1-phenyloctane-1,7-dione

C15H20O3 — CID 20762304

IUPAC5-methoxy-1-phenyloctane-1,7-dione
SMILESCOC(CCCC(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C15H20O3/c1-12(16)11-14(18-2)9-6-10-15(17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyJRTLONUFWUDELR-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.03
Rot. Bonds8

About 5-methoxy-1-phenyloctane-1,7-dione

5-methoxy-1-phenyloctane-1,7-dione (PubChem CID 20762304) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-methoxy-1-phenyloctane-1,7-dione.

Molecular Properties

Compound Name5-methoxy-1-phenyloctane-1,7-dione
PubChem CID20762304
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-methoxy-1-phenyloctane-1,7-dione
SMILESCOC(CCCC(=O)c1ccccc1)CC(C)=O
InChIInChI=1S/C15H20O3/c1-12(16)11-14(18-2)9-6-10-15(17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyJRTLONUFWUDELR-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl benzoylacetate
CID 7170
Heptanophenone
CID 74282
Hexanophenone
CID 70337
Octanophenone
CID 74291
1-Phenylheptane-1,2-dione
CID 10655805
1-Phenyl-1,2-hexanedione
CID 11805526
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
1,2-Pentanedione, 1-phenyl-
CID 10899196
Ethyl 2-benzoylprop-2-enoate
CID 11106461
2-Methoxy-1-phenylethanone
CID 77698
Methyl 3-(4-methylphenyl)-3-oxopropanoate
CID 291780

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-phenyloctane-1,7-dione?
The IUPAC name of 5-methoxy-1-phenyloctane-1,7-dione (CID 20762304) is 5-methoxy-1-phenyloctane-1,7-dione.
What is the SMILES notation for 5-methoxy-1-phenyloctane-1,7-dione?
The canonical SMILES for 5-methoxy-1-phenyloctane-1,7-dione is COC(CCCC(=O)c1ccccc1)CC(C)=O.
What is the InChIKey of 5-methoxy-1-phenyloctane-1,7-dione?
The InChIKey is JRTLONUFWUDELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-12(16)11-14(18-2)9-6-10-15(17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3.
What are the key properties of 5-methoxy-1-phenyloctane-1,7-dione?
5-methoxy-1-phenyloctane-1,7-dione has a molecular weight of 248.32 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-phenyloctane-1,7-dione is sourced from PubChem (CID 20762304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).