ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate

C21H38O5 — CID 89069361

IUPACethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate
SMILESCCOCOC(=O)C1CCCC(OC(=O)C(CC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C21H38O5/c1-8-24-14-25-18(22)15-10-9-11-16(12-15)26-19(23)17(21(5,6)7)13-20(2,3)4/h15-17H,8-14H2,1-7H3
InChIKeyBIHVTSJSLKQSKG-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.72
Rot. Bonds7

About ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate

ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate (PubChem CID 89069361) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate
PubChem CID89069361
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Nameethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate
SMILESCCOCOC(=O)C1CCCC(OC(=O)C(CC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C21H38O5/c1-8-24-14-25-18(22)15-10-9-11-16(12-15)26-19(23)17(21(5,6)7)13-20(2,3)4/h15-17H,8-14H2,1-7H3
InChIKeyBIHVTSJSLKQSKG-UHFFFAOYSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate 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

ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 143207583
cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate
CID 89178632
ethyl 3-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 137347095
cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate
CID 89069399
ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate
CID 121274834
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
(3-ethylcyclohexyl) (2R)-2-aminopropanoate
CID 78967083
chloromethyl 3-methoxycyclohexane-1-carboxylate
CID 88996258
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 166861272
1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate?
The IUPAC name of ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate (CID 89069361) is ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate?
The canonical SMILES for ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate is CCOCOC(=O)C1CCCC(OC(=O)C(CC(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate?
The InChIKey is BIHVTSJSLKQSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-8-24-14-25-18(22)15-10-9-11-16(12-15)26-19(23)17(21(5,6)7)13-20(2,3)4/h15-17H,8-14H2,1-7H3.
What are the key properties of ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate?
ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate has a molecular weight of 370.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate is sourced from PubChem (CID 89069361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).