2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one

C16H20O3 — CID 54571678

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCC(C)C1(CCc2ccc(O)cc2)CC=CC(=O)O1
InChIInChI=1S/C16H20O3/c1-12(2)16(10-3-4-15(18)19-16)11-9-13-5-7-14(17)8-6-13/h3-8,12,17H,9-11H2,1-2H3
InChIKeyZXSOAGDQRSRBOZ-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.22
Rot. Bonds4

About 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one

2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54571678) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID54571678
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCC(C)C1(CCc2ccc(O)cc2)CC=CC(=O)O1
InChIInChI=1S/C16H20O3/c1-12(2)16(10-3-4-15(18)19-16)11-9-13-5-7-14(17)8-6-13/h3-8,12,17H,9-11H2,1-2H3
InChIKeyZXSOAGDQRSRBOZ-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 54682274
3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 91218168
2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
CID 54677050
3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 10216727
3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile
CID 54689278
4-[2-(1-hydroxycyclobutyl)ethyl]phenol
CID 59527196
(2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 100971276
6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
CID 54004534
4-(3-morpholin-4-ylbutyl)phenol
CID 2846721
4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730
6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione
CID 90734914
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54571678) is 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is CC(C)C1(CCc2ccc(O)cc2)CC=CC(=O)O1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is ZXSOAGDQRSRBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-12(2)16(10-3-4-15(18)19-16)11-9-13-5-7-14(17)8-6-13/h3-8,12,17H,9-11H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 260.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54571678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).