ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate

C20H36O3 — CID 21399155

IUPACethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=C(CC(C)CCCC(C)(C)CC)CC1
InChIInChI=1S/C20H36O3/c1-6-19(4,5)11-8-9-16(3)13-17-10-12-20(22,14-17)15-18(21)23-7-2/h14,16,22H,6-13,15H2,1-5H3
InChIKeyFKXBSIWWLGHPRG-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.02
Rot. Bonds10

About ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate

ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate (PubChem CID 21399155) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate
PubChem CID21399155
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Nameethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=C(CC(C)CCCC(C)(C)CC)CC1
InChIInChI=1S/C20H36O3/c1-6-19(4,5)11-8-9-16(3)13-17-10-12-20(22,14-17)15-18(21)23-7-2/h14,16,22H,6-13,15H2,1-5H3
InChIKeyFKXBSIWWLGHPRG-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate (CID 21399155) is ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate is CCOC(=O)CC1(O)C=C(CC(C)CCCC(C)(C)CC)CC1.
What is the InChIKey of ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate?
The InChIKey is FKXBSIWWLGHPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-6-19(4,5)11-8-9-16(3)13-17-10-12-20(22,14-17)15-18(21)23-7-2/h14,16,22H,6-13,15H2,1-5H3.
What are the key properties of ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate?
ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate has a molecular weight of 324.51 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 21399155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).