(4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate

C21H32O5 — CID 18226523

IUPAC(4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OC2CCC(C(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H32O5/c1-21(2,3)15-7-9-16(10-8-15)26-19(22)13-14-11-17(23-4)20(25-6)18(12-14)24-5/h11-12,15-16H,7-10,13H2,1-6H3
InChIKeyUEXJQWZKLKJZTB-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.40
Rot. Bonds6

About (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate

(4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 18226523) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID18226523
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OC2CCC(C(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H32O5/c1-21(2,3)15-7-9-16(10-8-15)26-19(22)13-14-11-17(23-4)20(25-6)18(12-14)24-5/h11-12,15-16H,7-10,13H2,1-6H3
InChIKeyUEXJQWZKLKJZTB-UHFFFAOYSA-N
XLogP4.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
[2-(cyclopropylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2365804
[2-(3,4,5-trimethoxyphenyl)acetyl] piperidine-2-carboxylate
CID 23224708
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706439
[2-(4-fluorophenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2355431
[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 122179373
(2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013844
N-methyl-N-piperidin-4-yl-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 119443754
2-piperidin-4-ylpropan-2-yl 2-(4-hydroxy-3,5-dimethoxyphenyl)acetate
CID 155075532
N-methyl-N-pyrrolidin-3-yl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 119553626
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993
N-ethoxy-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168994

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate (CID 18226523) is (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OC2CCC(C(C)(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is UEXJQWZKLKJZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-21(2,3)15-7-9-16(10-8-15)26-19(22)13-14-11-17(23-4)20(25-6)18(12-14)24-5/h11-12,15-16H,7-10,13H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate?
(4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 364.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 18226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).