2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate

C26H46O3 — CID 123656040

IUPAC2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate
SMILESCC(C)(C)CC(C1CC=C(OCC(=O)OC(C)(C)C2CCCC2)CC1)C(C)(C)C
InChIInChI=1S/C26H46O3/c1-24(2,3)17-22(25(4,5)6)19-13-15-21(16-14-19)28-18-23(27)29-26(7,8)20-11-9-10-12-20/h15,19-20,22H,9-14,16-18H2,1-8H3
InChIKeyHZEXBBKVLOIRFU-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.30
Rot. Bonds7

About 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate

2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate (PubChem CID 123656040) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate.

Molecular Properties

Compound Name2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate
PubChem CID123656040
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate
SMILESCC(C)(C)CC(C1CC=C(OCC(=O)OC(C)(C)C2CCCC2)CC1)C(C)(C)C
InChIInChI=1S/C26H46O3/c1-24(2,3)17-22(25(4,5)6)19-13-15-21(16-14-19)28-18-23(27)29-26(7,8)20-11-9-10-12-20/h15,19-20,22H,9-14,16-18H2,1-8H3
InChIKeyHZEXBBKVLOIRFU-UHFFFAOYSA-N
XLogP7.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate with MolForge

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Related Compounds

(1-Ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
CID 123223928
(1-Methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123301023
2-Cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-1-en-5-yn-1-yl]oxyacetate
CID 123349965
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
CID 123362159
2-Cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
CID 123374111
(1-Methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate
CID 123628017
Tert-butyl 2-[6-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
CID 123677804
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-Ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
CID 123721588
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate
CID 123754144
2-Cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123761976

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate?
The IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate (CID 123656040) is 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate.
What is the SMILES notation for 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate?
The canonical SMILES for 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate is CC(C)(C)CC(C1CC=C(OCC(=O)OC(C)(C)C2CCCC2)CC1)C(C)(C)C.
What is the InChIKey of 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate?
The InChIKey is HZEXBBKVLOIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3/c1-24(2,3)17-22(25(4,5)6)19-13-15-21(16-14-19)28-18-23(27)29-26(7,8)20-11-9-10-12-20/h15,19-20,22H,9-14,16-18H2,1-8H3.
What are the key properties of 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate?
2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate has a molecular weight of 406.65 g/mol, XLogP of 7.30, 7 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-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate is sourced from PubChem (CID 123656040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).