2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate

C33H52O3 — CID 123331568

IUPAC2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
SMILESCCC(C)(C)CC(C1=CCC2C=C(OCC(=O)OC(C)(C)C3CCCCC3)C=CC2=C1)C(C)(C)CC
InChIInChI=1S/C33H52O3/c1-9-31(3,4)22-29(32(5,6)10-2)26-17-16-25-21-28(19-18-24(25)20-26)35-23-30(34)36-33(7,8)27-14-12-11-13-15-27/h17-21,25,27,29H,9-16,22-23H2,1-8H3
InChIKeyBHNXLNJIIULWMG-UHFFFAOYSA-N
MW496.78 g/mol
LogP9.11
Rot. Bonds11

About 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate

2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate (PubChem CID 123331568) has the molecular formula C33H52O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
PubChem CID123331568
Molecular FormulaC33H52O3
Molecular Weight496.78 g/mol
Exact Mass496.39
IUPAC Name2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
SMILESCCC(C)(C)CC(C1=CCC2C=C(OCC(=O)OC(C)(C)C3CCCCC3)C=CC2=C1)C(C)(C)CC
InChIInChI=1S/C33H52O3/c1-9-31(3,4)22-29(32(5,6)10-2)26-17-16-25-21-28(19-18-24(25)20-26)35-23-30(34)36-33(7,8)27-14-12-11-13-15-27/h17-21,25,27,29H,9-16,22-23H2,1-8H3
InChIKeyBHNXLNJIIULWMG-UHFFFAOYSA-N
XLogP9.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate
CID 54106238
2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4,4a,5-tetrahydrochromen-6-yl]oxy]acetic acid
CID 89795981
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
1-Cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
CID 123176724
3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate
CID 123197856
(1-Ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
CID 123223928
2-Cyclohexylpropan-2-yl 2-[(6-methyl-6,7-dihydronaphthalen-2-yl)oxy]acetate
CID 123246301
2-Cyclohexylpropan-2-yl 2-[3-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123258371
2-Cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate
CID 123298153
(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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate (CID 123331568) is 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate is CCC(C)(C)CC(C1=CCC2C=C(OCC(=O)OC(C)(C)C3CCCCC3)C=CC2=C1)C(C)(C)CC.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate?
The InChIKey is BHNXLNJIIULWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O3/c1-9-31(3,4)22-29(32(5,6)10-2)26-17-16-25-21-28(19-18-24(25)20-26)35-23-30(34)36-33(7,8)27-14-12-11-13-15-27/h17-21,25,27,29H,9-16,22-23H2,1-8H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate?
2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate has a molecular weight of 496.78 g/mol, XLogP of 9.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate is sourced from PubChem (CID 123331568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).