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

C28H42O3 — CID 123714540

IUPAC2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
SMILESCCC(C)(C)C(C)C1=CCC2C=C(OCC(=O)OC(C)(C)C3CCCCC3)C=CC2=C1
InChIInChI=1S/C28H42O3/c1-7-27(3,4)20(2)21-13-14-23-18-25(16-15-22(23)17-21)30-19-26(29)31-28(5,6)24-11-9-8-10-12-24/h13,15-18,20,23-24H,7-12,14,19H2,1-6H3
InChIKeyJPLMXXAJCHNBQB-UHFFFAOYSA-N
MW426.64 g/mol
LogP7.30
Rot. Bonds8

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

2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate (PubChem CID 123714540) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
PubChem CID123714540
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
SMILESCCC(C)(C)C(C)C1=CCC2C=C(OCC(=O)OC(C)(C)C3CCCCC3)C=CC2=C1
InChIInChI=1S/C28H42O3/c1-7-27(3,4)20(2)21-13-14-23-18-25(16-15-22(23)17-21)30-19-26(29)31-28(5,6)24-11-9-8-10-12-24/h13,15-18,20,23-24H,7-12,14,19H2,1-6H3
InChIKeyJPLMXXAJCHNBQB-UHFFFAOYSA-N
XLogP7.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate with MolForge

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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
ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate
CID 67542162
1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89484678
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate (CID 123714540) is 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate is CCC(C)(C)C(C)C1=CCC2C=C(OCC(=O)OC(C)(C)C3CCCCC3)C=CC2=C1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate?
The InChIKey is JPLMXXAJCHNBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3/c1-7-27(3,4)20(2)21-13-14-23-18-25(16-15-22(23)17-21)30-19-26(29)31-28(5,6)24-11-9-8-10-12-24/h13,15-18,20,23-24H,7-12,14,19H2,1-6H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate?
2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate has a molecular weight of 426.64 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 2-cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate is sourced from PubChem (CID 123714540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).