3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate

C20H28O4 — CID 91732085

IUPAC3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)OC2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C20H28O4/c1-5-23-18(21)14-7-6-8-15(13-14)19(22)24-17-11-9-16(10-12-17)20(2,3)4/h6-8,13,16-17H,5,9-12H2,1-4H3
InChIKeyVVUIPGBCVVHFEF-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.62
Rot. Bonds4

About 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate

3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate (PubChem CID 91732085) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
PubChem CID91732085
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)OC2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C20H28O4/c1-5-23-18(21)14-7-6-8-15(13-14)19(22)24-17-11-9-16(10-12-17)20(2,3)4/h6-8,13,16-17H,5,9-12H2,1-4H3
InChIKeyVVUIPGBCVVHFEF-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylcyclohexyl) 3-hydroxybenzoate
CID 82096880
(4-tert-butylcyclohexyl) 3-cyanobenzoate
CID 18283869
(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
CID 3471491
(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
CID 82179752
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
diethyl benzene-1,3-dicarboxylate
CID 12491
[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate
CID 21014789
4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91724643
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
ethyl 3-acetylbenzoate
CID 11298463
bis[2,2-bis(4-aminocyclohexyl)propyl] benzene-1,3-dicarboxylate
CID 70217943
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate (CID 91732085) is 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate is CCOC(=O)c1cccc(C(=O)OC2CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate?
The InChIKey is VVUIPGBCVVHFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-5-23-18(21)14-7-6-8-15(13-14)19(22)24-17-11-9-16(10-12-17)20(2,3)4/h6-8,13,16-17H,5,9-12H2,1-4H3.
What are the key properties of 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate?
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate has a molecular weight of 332.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91732085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).