5-(3,4,5-trimethoxyphenyl)pentan-2-one

C14H20O4 — CID 10610814

IUPAC5-(3,4,5-trimethoxyphenyl)pentan-2-one
SMILESCOc1cc(CCCC(C)=O)cc(OC)c1OC
InChIInChI=1S/C14H20O4/c1-10(15)6-5-7-11-8-12(16-2)14(18-4)13(9-11)17-3/h8-9H,5-7H2,1-4H3
InChIKeyCZJOTHFVWBFMKH-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.62
Rot. Bonds7

About 5-(3,4,5-trimethoxyphenyl)pentan-2-one

5-(3,4,5-trimethoxyphenyl)pentan-2-one (PubChem CID 10610814) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)pentan-2-one.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)pentan-2-one
PubChem CID10610814
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5-(3,4,5-trimethoxyphenyl)pentan-2-one
SMILESCOc1cc(CCCC(C)=O)cc(OC)c1OC
InChIInChI=1S/C14H20O4/c1-10(15)6-5-7-11-8-12(16-2)14(18-4)13(9-11)17-3/h8-9H,5-7H2,1-4H3
InChIKeyCZJOTHFVWBFMKH-UHFFFAOYSA-N
XLogP2.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
1,2,3-trimethoxy-5-(3-methylbut-3-enyl)benzene
CID 146002715
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
N-methyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 116845027
N-methoxy-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 11832915
5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)pentan-2-one?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)pentan-2-one (CID 10610814) is 5-(3,4,5-trimethoxyphenyl)pentan-2-one.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)pentan-2-one?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)pentan-2-one is COc1cc(CCCC(C)=O)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)pentan-2-one?
The InChIKey is CZJOTHFVWBFMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-10(15)6-5-7-11-8-12(16-2)14(18-4)13(9-11)17-3/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-(3,4,5-trimethoxyphenyl)pentan-2-one?
5-(3,4,5-trimethoxyphenyl)pentan-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)pentan-2-one is sourced from PubChem (CID 10610814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).