2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate

C31H50O3 — CID 123298153

IUPAC2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCC(C)(C)CC(C1C=C2C=CC(OCC(=O)OC(C)(C)C3CCCCC3)=CC2CC1)C(C)(C)C
InChIInChI=1S/C31H50O3/c1-29(2,3)20-27(30(4,5)6)24-15-14-23-19-26(17-16-22(23)18-24)33-21-28(32)34-31(7,8)25-12-10-9-11-13-25/h16-19,23-25,27H,9-15,20-21H2,1-8H3
InChIKeyLWZSNURIDCMKQL-UHFFFAOYSA-N
MW470.74 g/mol
LogP8.41
Rot. Bonds7

About 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate

2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate (PubChem CID 123298153) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate
PubChem CID123298153
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCC(C)(C)CC(C1C=C2C=CC(OCC(=O)OC(C)(C)C3CCCCC3)=CC2CC1)C(C)(C)C
InChIInChI=1S/C31H50O3/c1-29(2,3)20-27(30(4,5)6)24-15-14-23-19-26(17-16-22(23)18-24)33-21-28(32)34-31(7,8)25-12-10-9-11-13-25/h16-19,23-25,27H,9-15,20-21H2,1-8H3
InChIKeyLWZSNURIDCMKQL-UHFFFAOYSA-N
XLogP8.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate (CID 123298153) is 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate is CC(C)(C)CC(C1C=C2C=CC(OCC(=O)OC(C)(C)C3CCCCC3)=CC2CC1)C(C)(C)C.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate?
The InChIKey is LWZSNURIDCMKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-29(2,3)20-27(30(4,5)6)24-15-14-23-19-26(17-16-22(23)18-24)33-21-28(32)34-31(7,8)25-12-10-9-11-13-25/h16-19,23-25,27H,9-15,20-21H2,1-8H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate?
2-cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate has a molecular weight of 470.74 g/mol, XLogP of 8.41, 7 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-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate is sourced from PubChem (CID 123298153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).