4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one

C16H24O4 — CID 114970019

IUPAC4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
SMILESCOc1cc(OC)c(C(=O)CCC(C)(C)C)cc1OC
InChIInChI=1S/C16H24O4/c1-16(2,3)8-7-12(17)11-9-14(19-5)15(20-6)10-13(11)18-4/h9-10H,7-8H2,1-6H3
InChIKeyRMOSNZNCVWCMON-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.72
Rot. Bonds6

About 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one

4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one (PubChem CID 114970019) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
PubChem CID114970019
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
SMILESCOc1cc(OC)c(C(=O)CCC(C)(C)C)cc1OC
InChIInChI=1S/C16H24O4/c1-16(2,3)8-7-12(17)11-9-14(19-5)15(20-6)10-13(11)18-4/h9-10H,7-8H2,1-6H3
InChIKeyRMOSNZNCVWCMON-UHFFFAOYSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 114209847
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate
CID 173266476
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
3-(tert-butylamino)-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 94275913
3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one
CID 117435409
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanone
CID 15228893
4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116916153
1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one
CID 114969997

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one?
The IUPAC name of 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one (CID 114970019) is 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one.
What is the SMILES notation for 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one?
The canonical SMILES for 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one is COc1cc(OC)c(C(=O)CCC(C)(C)C)cc1OC.
What is the InChIKey of 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one?
The InChIKey is RMOSNZNCVWCMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16(2,3)8-7-12(17)11-9-14(19-5)15(20-6)10-13(11)18-4/h9-10H,7-8H2,1-6H3.
What are the key properties of 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one?
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one has a molecular weight of 280.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 114970019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).