(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one

C13H18O4 — CID 86312414

IUPAC(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
SMILESCOc1cc(OC)c([C@@H](C)C(C)=O)c(OC)c1
InChIInChI=1S/C13H18O4/c1-8(9(2)14)13-11(16-4)6-10(15-3)7-12(13)17-5/h6-8H,1-5H3/t8-/m0/s1
InChIKeyPYDHRQFLYMIYEB-QMMMGPOBSA-N
MW238.28 g/mol
LogP2.40
Rot. Bonds5

About (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one

(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one (PubChem CID 86312414) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
PubChem CID86312414
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
SMILESCOc1cc(OC)c([C@@H](C)C(C)=O)c(OC)c1
InChIInChI=1S/C13H18O4/c1-8(9(2)14)13-11(16-4)6-10(15-3)7-12(13)17-5/h6-8H,1-5H3/t8-/m0/s1
InChIKeyPYDHRQFLYMIYEB-QMMMGPOBSA-N
XLogP2.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-4,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-2-one
CID 70289976
2-hydroxy-2-(2,4,6-trimethoxyphenyl)acetamide
CID 62225648
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
methyl 2-amino-2-(2,4,6-trimethoxyphenyl)acetate
CID 14604184
2-(2-methylpropylamino)-2-(2,4,6-trimethoxyphenyl)acetic acid
CID 61001191
2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
CID 42638797
3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol
CID 79189463
1-(2-bromo-4,6-dimethoxyphenyl)ethanol
CID 84710416
2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132
[3,5-dimethoxy-2-[1-(4-methoxyphenyl)-2-oxopropyl]phenyl] acetate
CID 70287614
1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid
CID 19389744
2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
CID 168916552

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one?
The IUPAC name of (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one (CID 86312414) is (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one.
What is the SMILES notation for (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one?
The canonical SMILES for (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one is COc1cc(OC)c([C@@H](C)C(C)=O)c(OC)c1.
What is the InChIKey of (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one?
The InChIKey is PYDHRQFLYMIYEB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(9(2)14)13-11(16-4)6-10(15-3)7-12(13)17-5/h6-8H,1-5H3/t8-/m0/s1.
What are the key properties of (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one?
(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one has a molecular weight of 238.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one is sourced from PubChem (CID 86312414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).