2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione

C21H28O4 — CID 21485528

IUPAC2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione
SMILESCCCC1(CCC(=O)CCCc2cccc(OC)c2)C(=O)CCC1=O
InChIInChI=1S/C21H28O4/c1-3-13-21(19(23)10-11-20(21)24)14-12-17(22)8-4-6-16-7-5-9-18(15-16)25-2/h5,7,9,15H,3-4,6,8,10-14H2,1-2H3
InChIKeyNJZGFUUVHQZZDR-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.09
Rot. Bonds10

About 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione

2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione (PubChem CID 21485528) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione
PubChem CID21485528
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione
SMILESCCCC1(CCC(=O)CCCc2cccc(OC)c2)C(=O)CCC1=O
InChIInChI=1S/C21H28O4/c1-3-13-21(19(23)10-11-20(21)24)14-12-17(22)8-4-6-16-7-5-9-18(15-16)25-2/h5,7,9,15H,3-4,6,8,10-14H2,1-2H3
InChIKeyNJZGFUUVHQZZDR-UHFFFAOYSA-N
XLogP4.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione
CID 21485618
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl
CID 86733483
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
1-methoxy-3-nonadecylbenzene
CID 154507578
methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate
CID 21497772
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
1-methoxy-3-propylbenzene
CID 14270128
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione?
The IUPAC name of 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione (CID 21485528) is 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione.
What is the SMILES notation for 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione?
The canonical SMILES for 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione is CCCC1(CCC(=O)CCCc2cccc(OC)c2)C(=O)CCC1=O.
What is the InChIKey of 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione?
The InChIKey is NJZGFUUVHQZZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-13-21(19(23)10-11-20(21)24)14-12-17(22)8-4-6-16-7-5-9-18(15-16)25-2/h5,7,9,15H,3-4,6,8,10-14H2,1-2H3.
What are the key properties of 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione?
2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione has a molecular weight of 344.45 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione is sourced from PubChem (CID 21485528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).