1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one

C16H22O5 — CID 158404898

IUPAC1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one
SMILESCCCCC(=O)COc1c(C(C)=O)ccc(OC)c1OC
InChIInChI=1S/C16H22O5/c1-5-6-7-12(18)10-21-15-13(11(2)17)8-9-14(19-3)16(15)20-4/h8-9H,5-7,10H2,1-4H3
InChIKeyCEWSIJQQZVVYLH-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.04
Rot. Bonds9

About 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one

1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one (PubChem CID 158404898) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one.

Molecular Properties

Compound Name1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one
PubChem CID158404898
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one
SMILESCCCCC(=O)COc1c(C(C)=O)ccc(OC)c1OC
InChIInChI=1S/C16H22O5/c1-5-6-7-12(18)10-21-15-13(11(2)17)8-9-14(19-3)16(15)20-4/h8-9H,5-7,10H2,1-4H3
InChIKeyCEWSIJQQZVVYLH-UHFFFAOYSA-N
XLogP3.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate
CID 69042998
2-ethoxy-3,4-dimethoxybenzamide
CID 141309813
(2-acetyl-6-methoxyphenyl) hexanoate
CID 175201199
1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
N-(4-butylphenyl)-2,3,4-trimethoxybenzamide
CID 9442096
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
1-(2,4-dimethoxy-3-propan-2-ylphenyl)ethanone
CID 117318371
[dibutyl-[dibutyl-(2,3,4-trimethoxybenzoyl)oxystannyl]oxystannyl] 2,3,4-trimethoxybenzoate
CID 16683191
1-(4-acetyl-2-methoxyphenoxy)butan-2-one
CID 62041056
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one?
The IUPAC name of 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one (CID 158404898) is 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one.
What is the SMILES notation for 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one?
The canonical SMILES for 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one is CCCCC(=O)COc1c(C(C)=O)ccc(OC)c1OC.
What is the InChIKey of 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one?
The InChIKey is CEWSIJQQZVVYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-6-7-12(18)10-21-15-13(11(2)17)8-9-14(19-3)16(15)20-4/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one?
1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one has a molecular weight of 294.35 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one is sourced from PubChem (CID 158404898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).