methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate

C16H18O4 — CID 132991500

IUPACmethyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OCCC1CC(=O)c1ccccc1
InChIInChI=1S/C16H18O4/c1-11-15(16(18)19-2)13(8-9-20-11)10-14(17)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
InChIKeyQWXUTFHHKSUEGE-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.74
Rot. Bonds4

About methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 132991500) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID132991500
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OCCC1CC(=O)c1ccccc1
InChIInChI=1S/C16H18O4/c1-11-15(16(18)19-2)13(8-9-20-11)10-14(17)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
InChIKeyQWXUTFHHKSUEGE-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
2-(oxolan-3-yl)-1-phenylethanone
CID 71757170
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
methyl 4-(2-oxooxolan-3-yl)benzoate
CID 138963901
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
[(2S,3R)-2-phenacyloxan-3-yl] acetate
CID 101372581
2-[(6R)-6-phenacylpiperidin-2-yl]-1-phenylethanone
CID 59710006
3-O,5-O-dimethyl 4-O-phenacyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964078
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate
CID 163183549

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 132991500) is methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=C(C)OCCC1CC(=O)c1ccccc1.
What is the InChIKey of methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is QWXUTFHHKSUEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-11-15(16(18)19-2)13(8-9-20-11)10-14(17)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3.
What are the key properties of methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate?
methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-phenacyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 132991500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).