cyclohepta-1,3,5-trien-1-yl methyl carbonate

C9H10O3 — CID 70592757

IUPACcyclohepta-1,3,5-trien-1-yl methyl carbonate
SMILESCOC(=O)OC1=CC=CC=CC1
InChIInChI=1S/C9H10O3/c1-11-9(10)12-8-6-4-2-3-5-7-8/h2-6H,7H2,1H3
InChIKeyQVHYWFWRXRTJJK-UHFFFAOYSA-N
MW166.18 g/mol
LogP2.17
Rot. Bonds1

About cyclohepta-1,3,5-trien-1-yl methyl carbonate

cyclohepta-1,3,5-trien-1-yl methyl carbonate (PubChem CID 70592757) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is cyclohepta-1,3,5-trien-1-yl methyl carbonate.

Molecular Properties

Compound Namecyclohepta-1,3,5-trien-1-yl methyl carbonate
PubChem CID70592757
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namecyclohepta-1,3,5-trien-1-yl methyl carbonate
SMILESCOC(=O)OC1=CC=CC=CC1
InChIInChI=1S/C9H10O3/c1-11-9(10)12-8-6-4-2-3-5-7-8/h2-6H,7H2,1H3
InChIKeyQVHYWFWRXRTJJK-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-trien-1-yl methyl carbonate?
The IUPAC name of cyclohepta-1,3,5-trien-1-yl methyl carbonate (CID 70592757) is cyclohepta-1,3,5-trien-1-yl methyl carbonate.
What is the SMILES notation for cyclohepta-1,3,5-trien-1-yl methyl carbonate?
The canonical SMILES for cyclohepta-1,3,5-trien-1-yl methyl carbonate is COC(=O)OC1=CC=CC=CC1.
What is the InChIKey of cyclohepta-1,3,5-trien-1-yl methyl carbonate?
The InChIKey is QVHYWFWRXRTJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-11-9(10)12-8-6-4-2-3-5-7-8/h2-6H,7H2,1H3.
What are the key properties of cyclohepta-1,3,5-trien-1-yl methyl carbonate?
cyclohepta-1,3,5-trien-1-yl methyl carbonate has a molecular weight of 166.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-trien-1-yl methyl carbonate is sourced from PubChem (CID 70592757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).