(1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate

C26H46O3 — CID 123628017

IUPAC(1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C=C(OCC(=O)OC2(C)CCCC2)CC(C)C1)C(C)(C)C
InChIInChI=1S/C26H46O3/c1-9-25(6,7)17-22(24(3,4)5)20-14-19(2)15-21(16-20)28-18-23(27)29-26(8)12-10-11-13-26/h16,19-20,22H,9-15,17-18H2,1-8H3
InChIKeyMJIMXNVREDUSSX-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.30
Rot. Bonds8

About (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate

(1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate (PubChem CID 123628017) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate
PubChem CID123628017
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name(1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C=C(OCC(=O)OC2(C)CCCC2)CC(C)C1)C(C)(C)C
InChIInChI=1S/C26H46O3/c1-9-25(6,7)17-22(24(3,4)5)20-14-19(2)15-21(16-20)28-18-23(27)29-26(8)12-10-11-13-26/h16,19-20,22H,9-15,17-18H2,1-8H3
InChIKeyMJIMXNVREDUSSX-UHFFFAOYSA-N
XLogP7.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-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
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 (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate?
The IUPAC name of (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate (CID 123628017) is (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate is CCC(C)(C)CC(C1C=C(OCC(=O)OC2(C)CCCC2)CC(C)C1)C(C)(C)C.
What is the InChIKey of (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate?
The InChIKey is MJIMXNVREDUSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3/c1-9-25(6,7)17-22(24(3,4)5)20-14-19(2)15-21(16-20)28-18-23(27)29-26(8)12-10-11-13-26/h16,19-20,22H,9-15,17-18H2,1-8H3.
What are the key properties of (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate?
(1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate has a molecular weight of 406.65 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate is sourced from PubChem (CID 123628017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).