6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C22H28O3S — CID 3008265

IUPAC6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2ccccc2)C(COCC2CCCCC2)C(=O)CC1=O
InChIInChI=1S/C22H28O3S/c1-2-18-20(23)13-21(24)19(15-25-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3
InChIKeyXKZYSZDRNBUOPI-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.20
Rot. Bonds7

About 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008265) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008265
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2ccccc2)C(COCC2CCCCC2)C(=O)CC1=O
InChIInChI=1S/C22H28O3S/c1-2-18-20(23)13-21(24)19(15-25-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3
InChIKeyXKZYSZDRNBUOPI-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008265) is 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CCC1=C(Sc2ccccc2)C(COCC2CCCCC2)C(=O)CC1=O.
What is the InChIKey of 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is XKZYSZDRNBUOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-2-18-20(23)13-21(24)19(15-25-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3.
What are the key properties of 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 372.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).