ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate

C20H36O3S — CID 21481369

IUPACethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=C(CC(C)CC(C)C(C)(C)SCC)CC1
InChIInChI=1S/C20H36O3S/c1-7-23-18(21)14-20(22)10-9-17(13-20)12-15(3)11-16(4)19(5,6)24-8-2/h13,15-16,22H,7-12,14H2,1-6H3
InChIKeyVWZXOUPTRKZZSF-UHFFFAOYSA-N
MW356.57 g/mol
LogP4.97
Rot. Bonds10

About ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate

ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate (PubChem CID 21481369) has the molecular formula C20H36O3S and a molecular weight of 356.57 g/mol. Its IUPAC name is ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate
PubChem CID21481369
Molecular FormulaC20H36O3S
Molecular Weight356.57 g/mol
Exact Mass356.24
IUPAC Nameethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=C(CC(C)CC(C)C(C)(C)SCC)CC1
InChIInChI=1S/C20H36O3S/c1-7-23-18(21)14-20(22)10-9-17(13-20)12-15(3)11-16(4)19(5,6)24-8-2/h13,15-16,22H,7-12,14H2,1-6H3
InChIKeyVWZXOUPTRKZZSF-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate (CID 21481369) is ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate is CCOC(=O)CC1(O)C=C(CC(C)CC(C)C(C)(C)SCC)CC1.
What is the InChIKey of ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate?
The InChIKey is VWZXOUPTRKZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3S/c1-7-23-18(21)14-20(22)10-9-17(13-20)12-15(3)11-16(4)19(5,6)24-8-2/h13,15-16,22H,7-12,14H2,1-6H3.
What are the key properties of ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate?
ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate has a molecular weight of 356.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-ethylsulfanyl-2,4,5-trimethylhexyl)-1-hydroxycyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 21481369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).