2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate

C29H50O3 — CID 123227819

IUPAC2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C=CC(OCC(=O)OC(C)(C)C2CCCC2)C=CC1)C(C)(C)CC
InChIInChI=1S/C29H50O3/c1-9-27(3,4)20-25(28(5,6)10-2)22-14-13-17-24(19-18-22)31-21-26(30)32-29(7,8)23-15-11-12-16-23/h13,17-19,22-25H,9-12,14-16,20-21H2,1-8H3
InChIKeyQILVNDVBDLGPSS-UHFFFAOYSA-N
MW446.72 g/mol
LogP7.89
Rot. Bonds11

About 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate

2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate (PubChem CID 123227819) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate
PubChem CID123227819
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C=CC(OCC(=O)OC(C)(C)C2CCCC2)C=CC1)C(C)(C)CC
InChIInChI=1S/C29H50O3/c1-9-27(3,4)20-25(28(5,6)10-2)22-14-13-17-24(19-18-22)31-21-26(30)32-29(7,8)23-15-11-12-16-23/h13,17-19,22-25H,9-12,14-16,20-21H2,1-8H3
InChIKeyQILVNDVBDLGPSS-UHFFFAOYSA-N
XLogP7.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate
CID 11334290
ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate
CID 134928348
ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate
CID 101083206
(1-Methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123301023
(1-Ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123308683
2-Cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
CID 123374111
1-Cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123621881
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123689834
(1-Methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate
CID 123695542
(1-Methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123732171
2-Cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123761976
2-Cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate
CID 123904810

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate?
The IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate (CID 123227819) is 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate.
What is the SMILES notation for 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate?
The canonical SMILES for 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate is CCC(C)(C)CC(C1C=CC(OCC(=O)OC(C)(C)C2CCCC2)C=CC1)C(C)(C)CC.
What is the InChIKey of 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate?
The InChIKey is QILVNDVBDLGPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-9-27(3,4)20-25(28(5,6)10-2)22-14-13-17-24(19-18-22)31-21-26(30)32-29(7,8)23-15-11-12-16-23/h13,17-19,22-25H,9-12,14-16,20-21H2,1-8H3.
What are the key properties of 2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate?
2-cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate has a molecular weight of 446.72 g/mol, XLogP of 7.89, 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)cyclohepta-2,6-dien-1-yl]oxyacetate is sourced from PubChem (CID 123227819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).