ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate

C22H44O2 — CID 143207583

IUPACethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC.CCC1CCC(OC(=O)C(CC(C)(C)C)C(C)(C)C)CC1C
InChIInChI=1S/C20H38O2.C2H6/c1-9-15-10-11-16(12-14(15)2)22-18(21)17(20(6,7)8)13-19(3,4)5;1-2/h14-17H,9-13H2,1-8H3;1-2H3
InChIKeyYFNNDDPTBKYNFX-UHFFFAOYSA-N
MW340.59 g/mol
LogP6.87
Rot. Bonds4

About ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate

ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 143207583) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID143207583
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Nameethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC.CCC1CCC(OC(=O)C(CC(C)(C)C)C(C)(C)C)CC1C
InChIInChI=1S/C20H38O2.C2H6/c1-9-15-10-11-16(12-14(15)2)22-18(21)17(20(6,7)8)13-19(3,4)5;1-2/h14-17H,9-13H2,1-8H3;1-2H3
InChIKeyYFNNDDPTBKYNFX-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate with MolForge

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Related Compounds

ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate
CID 89069361
[(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 126587392
1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 166861272
(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate
CID 107825403
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 123413634
(3-ethylcyclohexyl) (2R)-2-aminopropanoate
CID 78967083
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate
CID 177471857
(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 70888754

Frequently Asked Questions

What is the IUPAC name of ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate (CID 143207583) is ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate is CC.CCC1CCC(OC(=O)C(CC(C)(C)C)C(C)(C)C)CC1C.
What is the InChIKey of ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is YFNNDDPTBKYNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2.C2H6/c1-9-15-10-11-16(12-14(15)2)22-18(21)17(20(6,7)8)13-19(3,4)5;1-2/h14-17H,9-13H2,1-8H3;1-2H3.
What are the key properties of ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate?
ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 340.59 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 143207583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).