2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one

C16H20O3 — CID 177460462

IUPAC2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one
SMILESCCC(C)(OCc1ccccc1)C1CC(=O)C=CO1
InChIInChI=1S/C16H20O3/c1-3-16(2,15-11-14(17)9-10-18-15)19-12-13-7-5-4-6-8-13/h4-10,15H,3,11-12H2,1-2H3
InChIKeySKJDPGHTSORJSB-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.24
Rot. Bonds5

About 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one

2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one (PubChem CID 177460462) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one
PubChem CID177460462
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one
SMILESCCC(C)(OCc1ccccc1)C1CC(=O)C=CO1
InChIInChI=1S/C16H20O3/c1-3-16(2,15-11-14(17)9-10-18-15)19-12-13-7-5-4-6-8-13/h4-10,15H,3,11-12H2,1-2H3
InChIKeySKJDPGHTSORJSB-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-phenylethyl)-2,3-dihydropyran-4-one
CID 11171675
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746
1,1-bis(phenylmethoxy)ethyl propanoate
CID 91309948
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
(3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one
CID 100990405
2,4,4-trimethylhexan-2-yloxymethylbenzene
CID 123305221
4-methylheptan-4-yloxymethylbenzene
CID 20782055
3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 11817823
(5R)-3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 102013111
(2S,3S,4R)-3,4-bis(phenylmethoxy)-2-(2-phenylmethoxypropan-2-yl)-3,4-dihydro-2H-pyran
CID 11729971
(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
(3-bromo-2,3-dimethylbutan-2-yl)oxymethylbenzene
CID 13234795

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one?
The IUPAC name of 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one (CID 177460462) is 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one is CCC(C)(OCc1ccccc1)C1CC(=O)C=CO1.
What is the InChIKey of 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one?
The InChIKey is SKJDPGHTSORJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-16(2,15-11-14(17)9-10-18-15)19-12-13-7-5-4-6-8-13/h4-10,15H,3,11-12H2,1-2H3.
What are the key properties of 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one?
2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one has a molecular weight of 260.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxybutan-2-yl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 177460462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).