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

C22H30O4 — CID 21485618

IUPAC2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione
SMILESCCCC1(CCC(=O)CCCc2cccc(OC)c2)C(=O)CCCC1=O
InChIInChI=1S/C22H30O4/c1-3-14-22(20(24)11-6-12-21(22)25)15-13-18(23)9-4-7-17-8-5-10-19(16-17)26-2/h5,8,10,16H,3-4,6-7,9,11-15H2,1-2H3
InChIKeyKDTUFVJOUSQJAN-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.48
Rot. Bonds10

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

2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione (PubChem CID 21485618) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione
PubChem CID21485618
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione
SMILESCCCC1(CCC(=O)CCCc2cccc(OC)c2)C(=O)CCCC1=O
InChIInChI=1S/C22H30O4/c1-3-14-22(20(24)11-6-12-21(22)25)15-13-18(23)9-4-7-17-8-5-10-19(16-17)26-2/h5,8,10,16H,3-4,6-7,9,11-15H2,1-2H3
InChIKeyKDTUFVJOUSQJAN-UHFFFAOYSA-N
XLogP4.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.48
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-propylcyclopentane-1,3-dione
CID 21485528
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
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
5-ethoxy-1-(3-methoxyphenyl)pentan-2-one
CID 105088612

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione?
The IUPAC name of 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione (CID 21485618) is 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione?
The canonical SMILES for 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione is CCCC1(CCC(=O)CCCc2cccc(OC)c2)C(=O)CCCC1=O.
What is the InChIKey of 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione?
The InChIKey is KDTUFVJOUSQJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-3-14-22(20(24)11-6-12-21(22)25)15-13-18(23)9-4-7-17-8-5-10-19(16-17)26-2/h5,8,10,16H,3-4,6-7,9,11-15H2,1-2H3.
What are the key properties of 2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione?
2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione has a molecular weight of 358.48 g/mol, XLogP of 4.48, 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-propylcyclohexane-1,3-dione is sourced from PubChem (CID 21485618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).