1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate

C18H34O4 — CID 164729473

IUPAC1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C1CCC(C)(OC)C(C)(OC)C1
InChIInChI=1S/C18H34O4/c1-9-16(3,4)15(19)22-13(2)14-10-11-17(5,20-7)18(6,12-14)21-8/h13-14H,9-12H2,1-8H3
InChIKeyPGWGBZWBTGVHQU-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.96
Rot. Bonds6

About 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate

1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate (PubChem CID 164729473) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate
PubChem CID164729473
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C1CCC(C)(OC)C(C)(OC)C1
InChIInChI=1S/C18H34O4/c1-9-16(3,4)15(19)22-13(2)14-10-11-17(5,20-7)18(6,12-14)21-8/h13-14H,9-12H2,1-8H3
InChIKeyPGWGBZWBTGVHQU-UHFFFAOYSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate 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

methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 158040827
(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484078
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate
CID 58602219
1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
CID 22082296
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
CID 123818248
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate
CID 67949280
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
3-[(1R)-1-methyl-3-propan-2-ylcyclopentyl]pentan-3-ol
CID 68543310
[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
CID 59349981

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate (CID 164729473) is 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C1CCC(C)(OC)C(C)(OC)C1.
What is the InChIKey of 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate?
The InChIKey is PGWGBZWBTGVHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-9-16(3,4)15(19)22-13(2)14-10-11-17(5,20-7)18(6,12-14)21-8/h13-14H,9-12H2,1-8H3.
What are the key properties of 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate?
1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 314.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 164729473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).