2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate

C28H46O3 — CID 123349965

IUPAC2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C#CC(OCC(=O)OC(C)(C)C2CCCC2)=CC1)C(C)(C)CC
InChIInChI=1S/C28H46O3/c1-9-26(3,4)19-24(27(5,6)10-2)21-15-17-23(18-16-21)30-20-25(29)31-28(7,8)22-13-11-12-14-22/h17,21-22,24H,9-15,19-20H2,1-8H3
InChIKeyZMUCWIKEAUIUQT-UHFFFAOYSA-N
MW430.67 g/mol
LogP7.30
Rot. Bonds11

About 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate

2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate (PubChem CID 123349965) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate.

Molecular Properties

Compound Name2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate
PubChem CID123349965
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C#CC(OCC(=O)OC(C)(C)C2CCCC2)=CC1)C(C)(C)CC
InChIInChI=1S/C28H46O3/c1-9-26(3,4)19-24(27(5,6)10-2)21-15-17-23(18-16-21)30-20-25(29)31-28(7,8)22-13-11-12-14-22/h17,21-22,24H,9-15,19-20H2,1-8H3
InChIKeyZMUCWIKEAUIUQT-UHFFFAOYSA-N
XLogP7.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate with MolForge

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Related Compounds

2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
CID 123362159
(1-Methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate
CID 123628017
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate
CID 123656040

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate?
The IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate (CID 123349965) is 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate.
What is the SMILES notation for 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate?
The canonical SMILES for 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate is CCC(C)(C)CC(C1C#CC(OCC(=O)OC(C)(C)C2CCCC2)=CC1)C(C)(C)CC.
What is the InChIKey of 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate?
The InChIKey is ZMUCWIKEAUIUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-9-26(3,4)19-24(27(5,6)10-2)21-15-17-23(18-16-21)30-20-25(29)31-28(7,8)22-13-11-12-14-22/h17,21-22,24H,9-15,19-20H2,1-8H3.
What are the key properties of 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate?
2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate has a molecular weight of 430.67 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate is sourced from PubChem (CID 123349965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).