4-(3-methoxyphenyl)-3-methyloctane-2,5-dione

C16H22O3 — CID 70564422

IUPAC4-(3-methoxyphenyl)-3-methyloctane-2,5-dione
SMILESCCCC(=O)C(c1cccc(OC)c1)C(C)C(C)=O
InChIInChI=1S/C16H22O3/c1-5-7-15(18)16(11(2)12(3)17)13-8-6-9-14(10-13)19-4/h6,8-11,16H,5,7H2,1-4H3
InChIKeyYXBBPXHTSHADSM-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.37
Rot. Bonds7

About 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione

4-(3-methoxyphenyl)-3-methyloctane-2,5-dione (PubChem CID 70564422) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-methyloctane-2,5-dione
PubChem CID70564422
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-(3-methoxyphenyl)-3-methyloctane-2,5-dione
SMILESCCCC(=O)C(c1cccc(OC)c1)C(C)C(C)=O
InChIInChI=1S/C16H22O3/c1-5-7-15(18)16(11(2)12(3)17)13-8-6-9-14(10-13)19-4/h6,8-11,16H,5,7H2,1-4H3
InChIKeyYXBBPXHTSHADSM-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)hexan-3-one
CID 83047977
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094
5-(3-methoxyphenyl)hexan-2-one
CID 83928904
methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
(5S)-5-(3-methoxyphenyl)undecan-6-one
CID 124675003
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]butanamide
CID 112510090
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
ethyl 2-(3-methoxyphenyl)-3-oxooctanoate
CID 54216163
3-fluoro-2-(3-methoxyphenyl)butanoic acid
CID 105465777
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione?
The IUPAC name of 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione (CID 70564422) is 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione?
The canonical SMILES for 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione is CCCC(=O)C(c1cccc(OC)c1)C(C)C(C)=O.
What is the InChIKey of 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione?
The InChIKey is YXBBPXHTSHADSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-7-15(18)16(11(2)12(3)17)13-8-6-9-14(10-13)19-4/h6,8-11,16H,5,7H2,1-4H3.
What are the key properties of 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione?
4-(3-methoxyphenyl)-3-methyloctane-2,5-dione has a molecular weight of 262.35 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3-methyloctane-2,5-dione is sourced from PubChem (CID 70564422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).