6-butyl-3-(4-methoxyphenyl)oxan-2-one

C16H22O3 — CID 21247895

IUPAC6-butyl-3-(4-methoxyphenyl)oxan-2-one
SMILESCCCCC1CCC(c2ccc(OC)cc2)C(=O)O1
InChIInChI=1S/C16H22O3/c1-3-4-5-14-10-11-15(16(17)19-14)12-6-8-13(18-2)9-7-12/h6-9,14-15H,3-5,10-11H2,1-2H3
InChIKeyPDUFAPQXBVCVAY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.67
Rot. Bonds5

About 6-butyl-3-(4-methoxyphenyl)oxan-2-one

6-butyl-3-(4-methoxyphenyl)oxan-2-one (PubChem CID 21247895) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-butyl-3-(4-methoxyphenyl)oxan-2-one.

Molecular Properties

Compound Name6-butyl-3-(4-methoxyphenyl)oxan-2-one
PubChem CID21247895
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name6-butyl-3-(4-methoxyphenyl)oxan-2-one
SMILESCCCCC1CCC(c2ccc(OC)cc2)C(=O)O1
InChIInChI=1S/C16H22O3/c1-3-4-5-14-10-11-15(16(17)19-14)12-6-8-13(18-2)9-7-12/h6-9,14-15H,3-5,10-11H2,1-2H3
InChIKeyPDUFAPQXBVCVAY-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-6-methyloxan-2-one
CID 70805918
(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one
CID 139603112
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
(3S)-3-(4-methoxyphenyl)oxolan-2-one
CID 124514698
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
trans-(2R,3R)-3-butyl-2-(4-methoxyphenyl)cyclohexan-1-one
CID 134968216
[4-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 15653395
[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 100993576
(2R,6S)-6-(4-methoxyphenyl)-2-pentyl-3,6-dihydro-2H-pyran
CID 11322929
(3S,5S)-3-amino-5-butyloxolan-2-one
CID 45082203

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(4-methoxyphenyl)oxan-2-one?
The IUPAC name of 6-butyl-3-(4-methoxyphenyl)oxan-2-one (CID 21247895) is 6-butyl-3-(4-methoxyphenyl)oxan-2-one.
What is the SMILES notation for 6-butyl-3-(4-methoxyphenyl)oxan-2-one?
The canonical SMILES for 6-butyl-3-(4-methoxyphenyl)oxan-2-one is CCCCC1CCC(c2ccc(OC)cc2)C(=O)O1.
What is the InChIKey of 6-butyl-3-(4-methoxyphenyl)oxan-2-one?
The InChIKey is PDUFAPQXBVCVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-4-5-14-10-11-15(16(17)19-14)12-6-8-13(18-2)9-7-12/h6-9,14-15H,3-5,10-11H2,1-2H3.
What are the key properties of 6-butyl-3-(4-methoxyphenyl)oxan-2-one?
6-butyl-3-(4-methoxyphenyl)oxan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(4-methoxyphenyl)oxan-2-one is sourced from PubChem (CID 21247895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).