bis(2-tert-butylcyclohexyl) carbonate

C21H38O3 — CID 67046303

IUPACbis(2-tert-butylcyclohexyl) carbonate
SMILESCC(C)(C)C1CCCCC1OC(=O)OC1CCCCC1C(C)(C)C
InChIInChI=1S/C21H38O3/c1-20(2,3)15-11-7-9-13-17(15)23-19(22)24-18-14-10-8-12-16(18)21(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyPFOMDJAJINTILG-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.35
Rot. Bonds2

About bis(2-tert-butylcyclohexyl) carbonate

bis(2-tert-butylcyclohexyl) carbonate (PubChem CID 67046303) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is bis(2-tert-butylcyclohexyl) carbonate.

Molecular Properties

Compound Namebis(2-tert-butylcyclohexyl) carbonate
PubChem CID67046303
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namebis(2-tert-butylcyclohexyl) carbonate
SMILESCC(C)(C)C1CCCCC1OC(=O)OC1CCCCC1C(C)(C)C
InChIInChI=1S/C21H38O3/c1-20(2,3)15-11-7-9-13-17(15)23-19(22)24-18-14-10-8-12-16(18)21(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyPFOMDJAJINTILG-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze bis(2-tert-butylcyclohexyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylcyclohexyl) carbonate?
The IUPAC name of bis(2-tert-butylcyclohexyl) carbonate (CID 67046303) is bis(2-tert-butylcyclohexyl) carbonate.
What is the SMILES notation for bis(2-tert-butylcyclohexyl) carbonate?
The canonical SMILES for bis(2-tert-butylcyclohexyl) carbonate is CC(C)(C)C1CCCCC1OC(=O)OC1CCCCC1C(C)(C)C.
What is the InChIKey of bis(2-tert-butylcyclohexyl) carbonate?
The InChIKey is PFOMDJAJINTILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-20(2,3)15-11-7-9-13-17(15)23-19(22)24-18-14-10-8-12-16(18)21(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of bis(2-tert-butylcyclohexyl) carbonate?
bis(2-tert-butylcyclohexyl) carbonate has a molecular weight of 338.53 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclohexyl) carbonate is sourced from PubChem (CID 67046303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).