(1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate

C27H48O3 — CID 144740749

IUPAC(1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate
SMILESCCC(C)(CC)CCC(C1CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C27H48O3/c1-8-26(6,9-2)18-15-23(25(3,4)5)21-13-12-14-22(19-21)29-20-24(28)30-27(7)16-10-11-17-27/h12,14,21-23H,8-11,13,15-20H2,1-7H3
InChIKeyVNLSJZOQHIJENJ-UHFFFAOYSA-N
MW420.68 g/mol
LogP7.48
Rot. Bonds10

About (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate

(1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate (PubChem CID 144740749) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate
PubChem CID144740749
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name(1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate
SMILESCCC(C)(CC)CCC(C1CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C27H48O3/c1-8-26(6,9-2)18-15-23(25(3,4)5)21-13-12-14-22(19-21)29-20-24(28)30-27(7)16-10-11-17-27/h12,14,21-23H,8-11,13,15-20H2,1-7H3
InChIKeyVNLSJZOQHIJENJ-UHFFFAOYSA-N
XLogP7.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 57.48
H-Bond Donors ≤ 50
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 (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate?
The IUPAC name of (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate (CID 144740749) is (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate is CCC(C)(CC)CCC(C1CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C.
What is the InChIKey of (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate?
The InChIKey is VNLSJZOQHIJENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3/c1-8-26(6,9-2)18-15-23(25(3,4)5)21-13-12-14-22(19-21)29-20-24(28)30-27(7)16-10-11-17-27/h12,14,21-23H,8-11,13,15-20H2,1-7H3.
What are the key properties of (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate?
(1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate has a molecular weight of 420.68 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate is sourced from PubChem (CID 144740749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).