3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione

C15H21O4P — CID 20683854

IUPAC3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione
SMILESCC(=O)CCC(CP(C)(=O)Oc1ccccc1)C(C)=O
InChIInChI=1S/C15H21O4P/c1-12(16)9-10-14(13(2)17)11-20(3,18)19-15-7-5-4-6-8-15/h4-8,14H,9-11H2,1-3H3
InChIKeyOGMROKZBXZEVCE-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.55
Rot. Bonds8

About 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione

3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione (PubChem CID 20683854) has the molecular formula C15H21O4P and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione.

Molecular Properties

Compound Name3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione
PubChem CID20683854
Molecular FormulaC15H21O4P
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione
SMILESCC(=O)CCC(CP(C)(=O)Oc1ccccc1)C(C)=O
InChIInChI=1S/C15H21O4P/c1-12(16)9-10-14(13(2)17)11-20(3,18)19-15-7-5-4-6-8-15/h4-8,14H,9-11H2,1-3H3
InChIKeyOGMROKZBXZEVCE-UHFFFAOYSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[chloromethyl(methyl)phosphoryl]oxybenzene
CID 71410923
2-amino-4-diphenoxyphosphorylbutanoic acid
CID 23582839
2-(diphenoxyphosphorylmethyl)butanedioic acid
CID 58818769
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
7-[diphenoxyphosphorylmethyl(methyl)amino]heptan-2-one
CID 164745904
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
CID 67913752
5-bromo-5-phenylpentan-2-one
CID 70081529
[hydroxy(phenoxy)phosphoryl] acetate
CID 10198286
(4-hydroxy-2,5,7-trimethyl-3,6-dioxoocta-1,7-dien-4-yl) diphenyl phosphate
CID 139899071
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione?
The IUPAC name of 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione (CID 20683854) is 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione.
What is the SMILES notation for 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione?
The canonical SMILES for 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione is CC(=O)CCC(CP(C)(=O)Oc1ccccc1)C(C)=O.
What is the InChIKey of 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione?
The InChIKey is OGMROKZBXZEVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O4P/c1-12(16)9-10-14(13(2)17)11-20(3,18)19-15-7-5-4-6-8-15/h4-8,14H,9-11H2,1-3H3.
What are the key properties of 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione?
3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione has a molecular weight of 296.30 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione is sourced from PubChem (CID 20683854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).