(4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate

C11H14O3 — CID 123653601

IUPAC(4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate
SMILESCOC(=O)OC1=CC=C(C)C=C(C)C1
InChIInChI=1S/C11H14O3/c1-8-4-5-10(7-9(2)6-8)14-11(12)13-3/h4-6H,7H2,1-3H3
InChIKeyXQQSERHXSANABE-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.95
Rot. Bonds1

About (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate

(4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate (PubChem CID 123653601) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate.

Molecular Properties

Compound Name(4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate
PubChem CID123653601
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate
SMILESCOC(=O)OC1=CC=C(C)C=C(C)C1
InChIInChI=1S/C11H14O3/c1-8-4-5-10(7-9(2)6-8)14-11(12)13-3/h4-6H,7H2,1-3H3
InChIKeyXQQSERHXSANABE-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate?
The IUPAC name of (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate (CID 123653601) is (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate.
What is the SMILES notation for (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate?
The canonical SMILES for (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate is COC(=O)OC1=CC=C(C)C=C(C)C1.
What is the InChIKey of (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate?
The InChIKey is XQQSERHXSANABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-4-5-10(7-9(2)6-8)14-11(12)13-3/h4-6H,7H2,1-3H3.
What are the key properties of (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate?
(4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate has a molecular weight of 194.23 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylcyclohepta-1,3,5-trien-1-yl) methyl carbonate is sourced from PubChem (CID 123653601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).