4-[(4-methoxyphenyl)methyl]oxan-3-one

C13H16O3 — CID 66825112

IUPAC4-[(4-methoxyphenyl)methyl]oxan-3-one
SMILESCOc1ccc(CC2CCOCC2=O)cc1
InChIInChI=1S/C13H16O3/c1-15-12-4-2-10(3-5-12)8-11-6-7-16-9-13(11)14/h2-5,11H,6-9H2,1H3
InChIKeyPLCBRIWCYWDHGG-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.84
Rot. Bonds3

About 4-[(4-methoxyphenyl)methyl]oxan-3-one

4-[(4-methoxyphenyl)methyl]oxan-3-one (PubChem CID 66825112) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]oxan-3-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]oxan-3-one
PubChem CID66825112
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-[(4-methoxyphenyl)methyl]oxan-3-one
SMILESCOc1ccc(CC2CCOCC2=O)cc1
InChIInChI=1S/C13H16O3/c1-15-12-4-2-10(3-5-12)8-11-6-7-16-9-13(11)14/h2-5,11H,6-9H2,1H3
InChIKeyPLCBRIWCYWDHGG-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
(5S)-5-[(4-methoxyphenyl)methyl]morpholin-3-one
CID 166471827
(4R)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 10398104
3-[(4-methoxyphenyl)methyl]-N-methyloxan-4-amine
CID 71648106
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
(3S)-3-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 92849982
(3R,4R)-3-[(4-methoxyphenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168008
N-cyclopropyl-3-[(4-methoxyphenyl)methyl]oxan-4-amine
CID 71648283
(5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-one
CID 129394807
N-[(4-methoxyphenyl)methyl]oxolan-3-amine
CID 63332037
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
2-[(4-methoxyphenyl)methyl]-1,4,7,10,13-pentaoxacyclopentadecane
CID 102057404

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]oxan-3-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]oxan-3-one (CID 66825112) is 4-[(4-methoxyphenyl)methyl]oxan-3-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]oxan-3-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]oxan-3-one is COc1ccc(CC2CCOCC2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]oxan-3-one?
The InChIKey is PLCBRIWCYWDHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-12-4-2-10(3-5-12)8-11-6-7-16-9-13(11)14/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]oxan-3-one?
4-[(4-methoxyphenyl)methyl]oxan-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]oxan-3-one is sourced from PubChem (CID 66825112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).