3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane

C20H30O4 — CID 171788418

IUPAC3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
SMILESCC.CCc1c(OC)cccc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C18H24O4.C2H6/c1-5-15-16(7-6-8-18(15)22-4)17(21)11-14(13(3)20)10-9-12(2)19;1-2/h6-8,14H,5,9-11H2,1-4H3;1-2H3
InChIKeyRBGAAPVOOYXVDD-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.43
Rot. Bonds9

About 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane

3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane (PubChem CID 171788418) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane.

Molecular Properties

Compound Name3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
PubChem CID171788418
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
SMILESCC.CCc1c(OC)cccc1C(=O)CC(CCC(C)=O)C(C)=O
InChIInChI=1S/C18H24O4.C2H6/c1-5-15-16(7-6-8-18(15)22-4)17(21)11-14(13(3)20)10-9-12(2)19;1-2/h6-8,14H,5,9-11H2,1-4H3;1-2H3
InChIKeyRBGAAPVOOYXVDD-UHFFFAOYSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-1-(5-amino-2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane
CID 171788445
3-acetyl-1-[5-(dimethylamino)-2-ethyl-3-methoxyphenyl]heptane-1,6-dione;ethane
CID 171788495
3-acetyl-1-(2-ethyl-3-methoxy-5-piperidin-1-ylphenyl)heptane-1,6-dione;ethane
CID 171788851
2-(2-ethyl-3-methoxyphenyl)-2-oxoacetic acid
CID 67245601
(2R)-2-hydroxy-1-(2-methoxyphenyl)hexane-1,5-dione
CID 101179657
2-ethyl-3-methoxybenzenecarbothioamide
CID 91875220
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
5-(2-hydroxy-3-methoxyphenyl)heptan-2-one
CID 83930594
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
3-(2-ethyl-3-methoxyphenyl)-2-methylpropanoic acid
CID 117318250
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane?
The IUPAC name of 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane (CID 171788418) is 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane.
What is the SMILES notation for 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane?
The canonical SMILES for 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane is CC.CCc1c(OC)cccc1C(=O)CC(CCC(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane?
The InChIKey is RBGAAPVOOYXVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4.C2H6/c1-5-15-16(7-6-8-18(15)22-4)17(21)11-14(13(3)20)10-9-12(2)19;1-2/h6-8,14H,5,9-11H2,1-4H3;1-2H3.
What are the key properties of 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane?
3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane has a molecular weight of 334.46 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(2-ethyl-3-methoxyphenyl)heptane-1,6-dione;ethane is sourced from PubChem (CID 171788418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).