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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Related Compounds

1,3-Cyclohexadien-1-yl methyl carbonate
CID 13440030
Methyl (3-methylcyclohexa-1,3-dien-1-yl) carbonate
CID 13440031
ethyl [(Z)-pent-2-en-2-yl] carbonate
CID 134872963
[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate
CID 11095588
1-(Methoxymethoxy)cyclohexa-1,3-diene
CID 12777330
3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl methyl carbonate
CID 53834313
Ethyl (2,6,6-trimethylcyclohexa-1,3-dien-1-yl) carbonate
CID 67373822
(2-Ethoxycarbonyloxycyclohexa-1,3-dien-1-yl) ethyl carbonate
CID 68382560
(2-Methoxycarbonyloxycyclohexa-1,3-dien-1-yl) methyl carbonate
CID 68401580
Cyclohepta-1,3,5-trien-1-yl methyl carbonate
CID 70592757
Ethyl (6-sulfanylidenecyclohexa-1,3-dien-1-yl) carbonate
CID 88477419
Cyclohexa-1,3-dien-1-yl methoxymethyl carbonate
CID 89138823

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).