3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione

C15H18O3 — CID 101018712

IUPAC3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione
SMILESC=C(COc1ccccc1)C(C)(C(C)=O)C(C)=O
InChIInChI=1S/C15H18O3/c1-11(15(4,12(2)16)13(3)17)10-18-14-8-6-5-7-9-14/h5-9H,1,10H2,2-4H3
InChIKeyNKWLTMVIELBBQA-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.81
Rot. Bonds6

About 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione

3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione (PubChem CID 101018712) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione.

Molecular Properties

Compound Name3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione
PubChem CID101018712
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione
SMILESC=C(COc1ccccc1)C(C)(C(C)=O)C(C)=O
InChIInChI=1S/C15H18O3/c1-11(15(4,12(2)16)13(3)17)10-18-14-8-6-5-7-9-14/h5-9H,1,10H2,2-4H3
InChIKeyNKWLTMVIELBBQA-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

chloromethane;2-phenoxyacetic acid
CID 157255542
2-(benzenesulfinyl)prop-2-enoxybenzene
CID 14321115
N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-phenoxyacetamide
CID 6381920
2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
2-phenoxyacetic acid;titanium
CID 174896747
2-phenoxyacetic acid;phenyl acetate
CID 160680696
1-phenoxypent-4-en-2-one
CID 62716371
1-(2-methylprop-2-enoxy)-4-(2-phenylpropan-2-yl)benzene
CID 139631745
2-oxo-3-phenoxypropanoic acid
CID 18994126
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
N-[2,2-dimethyl-3-(methylamino)propyl]-2-phenoxyacetamide
CID 115267300

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione?
The IUPAC name of 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione (CID 101018712) is 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione.
What is the SMILES notation for 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione?
The canonical SMILES for 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione is C=C(COc1ccccc1)C(C)(C(C)=O)C(C)=O.
What is the InChIKey of 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione?
The InChIKey is NKWLTMVIELBBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(15(4,12(2)16)13(3)17)10-18-14-8-6-5-7-9-14/h5-9H,1,10H2,2-4H3.
What are the key properties of 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione?
3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-phenoxyprop-1-en-2-yl)pentane-2,4-dione is sourced from PubChem (CID 101018712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).