(1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate

C25H36O2S — CID 88940339

IUPAC(1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate
SMILESC=C/C=C\CC1CC=C2C=C(CSCC(=O)OC3(CC)CCCC3)CCC2C1
InChIInChI=1S/C25H36O2S/c1-3-5-6-9-20-10-12-23-17-21(11-13-22(23)16-20)18-28-19-24(26)27-25(4-2)14-7-8-15-25/h3,5-6,12,17,20,22H,1,4,7-11,13-16,18-19H2,2H3/b6-5-
InChIKeyXULUOBLEXPCVKV-WAYWQWQTSA-N
MW400.63 g/mol
LogP6.79
Rot. Bonds9

About (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate

(1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate (PubChem CID 88940339) has the molecular formula C25H36O2S and a molecular weight of 400.63 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate
PubChem CID88940339
Molecular FormulaC25H36O2S
Molecular Weight400.63 g/mol
Exact Mass400.24
IUPAC Name(1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate
SMILESC=C/C=C\CC1CC=C2C=C(CSCC(=O)OC3(CC)CCCC3)CCC2C1
InChIInChI=1S/C25H36O2S/c1-3-5-6-9-20-10-12-23-17-21(11-13-22(23)16-20)18-28-19-24(26)27-25(4-2)14-7-8-15-25/h3,5-6,12,17,20,22H,1,4,7-11,13-16,18-19H2,2H3/b6-5-
InChIKeyXULUOBLEXPCVKV-WAYWQWQTSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate?
The IUPAC name of (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate (CID 88940339) is (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate?
The canonical SMILES for (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate is C=C/C=C\CC1CC=C2C=C(CSCC(=O)OC3(CC)CCCC3)CCC2C1.
What is the InChIKey of (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate?
The InChIKey is XULUOBLEXPCVKV-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H36O2S/c1-3-5-6-9-20-10-12-23-17-21(11-13-22(23)16-20)18-28-19-24(26)27-25(4-2)14-7-8-15-25/h3,5-6,12,17,20,22H,1,4,7-11,13-16,18-19H2,2H3/b6-5-.
What are the key properties of (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate?
(1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate has a molecular weight of 400.63 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-[[6-[(2Z)-penta-2,4-dienyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 88940339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).