cyclohexa-1,3-dien-1-yl ethyl carbonate

C9H12O3 — CID 22377436

IUPACcyclohexa-1,3-dien-1-yl ethyl carbonate
SMILESCCOC(=O)OC1=CC=CCC1
InChIInChI=1S/C9H12O3/c1-2-11-9(10)12-8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3
InChIKeyXQSWMAJGHAUAFH-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.39
Rot. Bonds2

About cyclohexa-1,3-dien-1-yl ethyl carbonate

cyclohexa-1,3-dien-1-yl ethyl carbonate (PubChem CID 22377436) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl ethyl carbonate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl ethyl carbonate
PubChem CID22377436
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namecyclohexa-1,3-dien-1-yl ethyl carbonate
SMILESCCOC(=O)OC1=CC=CCC1
InChIInChI=1S/C9H12O3/c1-2-11-9(10)12-8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3
InChIKeyXQSWMAJGHAUAFH-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl ethyl carbonate?
The IUPAC name of cyclohexa-1,3-dien-1-yl ethyl carbonate (CID 22377436) is cyclohexa-1,3-dien-1-yl ethyl carbonate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl ethyl carbonate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl ethyl carbonate is CCOC(=O)OC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl ethyl carbonate?
The InChIKey is XQSWMAJGHAUAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-11-9(10)12-8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3.
What are the key properties of cyclohexa-1,3-dien-1-yl ethyl carbonate?
cyclohexa-1,3-dien-1-yl ethyl carbonate has a molecular weight of 168.19 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl ethyl carbonate is sourced from PubChem (CID 22377436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).