2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate

C16H30O4 — CID 20729092

IUPAC2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate
SMILESCOC(C)OCCOC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O4/c1-12(18-5)19-10-11-20-15(17)13-6-8-14(9-7-13)16(2,3)4/h12-14H,6-11H2,1-5H3
InChIKeyCAINFSORKXDKMX-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.39
Rot. Bonds6

About 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate

2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 20729092) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate
PubChem CID20729092
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate
SMILESCOC(C)OCCOC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O4/c1-12(18-5)19-10-11-20-15(17)13-6-8-14(9-7-13)16(2,3)4/h12-14H,6-11H2,1-5H3
InChIKeyCAINFSORKXDKMX-UHFFFAOYSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-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

Propyl 4-ethyl-2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 20162298
2-[2-(3,3-Dimethylcyclohexyl)propanoyloxy]ethyl 2-methylpropanoate
CID 142609743
2-Acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
CID 142609746
2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate
CID 155238022
2-[(2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoyl]oxyethyl cyclopropanecarboxylate
CID 155238023
2-propanoyloxyethyl (2R)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate
CID 155238076
Ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate
CID 10449079
Methyl 6-(7,7-dimethyl-1,4-dioxaspiro[4.5]decan-9-yl)hexanoate
CID 15153642
ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetate
CID 102296573
Ethyl 4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
CID 176434454
Methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate
CID 19803254
1-Ethoxycarbonyloxyethyl 2-(1-ethylcyclohexyl)acetate
CID 20614080

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate (CID 20729092) is 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate is COC(C)OCCOC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is CAINFSORKXDKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-12(18-5)19-10-11-20-15(17)13-6-8-14(9-7-13)16(2,3)4/h12-14H,6-11H2,1-5H3.
What are the key properties of 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate?
2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 286.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethoxy)ethyl 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 20729092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).