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

C27H48O3 — CID 123362159

IUPAC2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
SMILESCCC(C)(C)C(CC(C)(C)C)C1CC=C(OCC(=O)OC(C)(C)C2CCCC2)CC1
InChIInChI=1S/C27H48O3/c1-9-26(5,6)23(18-25(2,3)4)20-14-16-22(17-15-20)29-19-24(28)30-27(7,8)21-12-10-11-13-21/h16,20-21,23H,9-15,17-19H2,1-8H3
InChIKeyWSZYHFJJZVYIGC-UHFFFAOYSA-N
MW420.68 g/mol
LogP7.69
Rot. Bonds9

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

2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate (PubChem CID 123362159) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate.

Molecular Properties

Compound Name2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
PubChem CID123362159
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
SMILESCCC(C)(C)C(CC(C)(C)C)C1CC=C(OCC(=O)OC(C)(C)C2CCCC2)CC1
InChIInChI=1S/C27H48O3/c1-9-26(5,6)23(18-25(2,3)4)20-14-16-22(17-15-20)29-19-24(28)30-27(7,8)21-12-10-11-13-21/h16,20-21,23H,9-15,17-19H2,1-8H3
InChIKeyWSZYHFJJZVYIGC-UHFFFAOYSA-N
XLogP7.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

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-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
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate
CID 123656040
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-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate?
The IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate (CID 123362159) is 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate.
What is the SMILES notation for 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate?
The canonical SMILES for 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate is CCC(C)(C)C(CC(C)(C)C)C1CC=C(OCC(=O)OC(C)(C)C2CCCC2)CC1.
What is the InChIKey of 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate?
The InChIKey is WSZYHFJJZVYIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3/c1-9-26(5,6)23(18-25(2,3)4)20-14-16-22(17-15-20)29-19-24(28)30-27(7,8)21-12-10-11-13-21/h16,20-21,23H,9-15,17-19H2,1-8H3.
What are the key properties of 2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate?
2-cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate has a molecular weight of 420.68 g/mol, XLogP of 7.69, 9 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-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate is sourced from PubChem (CID 123362159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).