bis(2,3,6-trimethylcyclohexyl) carbonate

C19H34O3 — CID 20659539

IUPACbis(2,3,6-trimethylcyclohexyl) carbonate
SMILESCC1CCC(C)C(OC(=O)OC2C(C)CCC(C)C2C)C1C
InChIInChI=1S/C19H34O3/c1-11-7-9-13(3)17(15(11)5)21-19(20)22-18-14(4)10-8-12(2)16(18)6/h11-18H,7-10H2,1-6H3
InChIKeyKQKRAARQYFQVPE-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.28
Rot. Bonds2

About bis(2,3,6-trimethylcyclohexyl) carbonate

bis(2,3,6-trimethylcyclohexyl) carbonate (PubChem CID 20659539) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is bis(2,3,6-trimethylcyclohexyl) carbonate.

Molecular Properties

Compound Namebis(2,3,6-trimethylcyclohexyl) carbonate
PubChem CID20659539
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namebis(2,3,6-trimethylcyclohexyl) carbonate
SMILESCC1CCC(C)C(OC(=O)OC2C(C)CCC(C)C2C)C1C
InChIInChI=1S/C19H34O3/c1-11-7-9-13(3)17(15(11)5)21-19(20)22-18-14(4)10-8-12(2)16(18)6/h11-18H,7-10H2,1-6H3
InChIKeyKQKRAARQYFQVPE-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,6-trimethylcyclohexyl) carbonate?
The IUPAC name of bis(2,3,6-trimethylcyclohexyl) carbonate (CID 20659539) is bis(2,3,6-trimethylcyclohexyl) carbonate.
What is the SMILES notation for bis(2,3,6-trimethylcyclohexyl) carbonate?
The canonical SMILES for bis(2,3,6-trimethylcyclohexyl) carbonate is CC1CCC(C)C(OC(=O)OC2C(C)CCC(C)C2C)C1C.
What is the InChIKey of bis(2,3,6-trimethylcyclohexyl) carbonate?
The InChIKey is KQKRAARQYFQVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-11-7-9-13(3)17(15(11)5)21-19(20)22-18-14(4)10-8-12(2)16(18)6/h11-18H,7-10H2,1-6H3.
What are the key properties of bis(2,3,6-trimethylcyclohexyl) carbonate?
bis(2,3,6-trimethylcyclohexyl) carbonate has a molecular weight of 310.48 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,6-trimethylcyclohexyl) carbonate is sourced from PubChem (CID 20659539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).