cyclohexa-1,3-diene;dimethyl carbonate

C9H14O3 — CID 22160247

IUPACcyclohexa-1,3-diene;dimethyl carbonate
SMILESC1=CCCC=C1.COC(=O)OC
InChIInChI=1S/C6H8.C3H6O3/c1-2-4-6-5-3-1;1-5-3(4)6-2/h1-4H,5-6H2;1-2H3
InChIKeyJWHSMGBQYDQDLQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.29
Rot. Bonds

About cyclohexa-1,3-diene;dimethyl carbonate

cyclohexa-1,3-diene;dimethyl carbonate (PubChem CID 22160247) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is cyclohexa-1,3-diene;dimethyl carbonate.

Molecular Properties

Compound Namecyclohexa-1,3-diene;dimethyl carbonate
PubChem CID22160247
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecyclohexa-1,3-diene;dimethyl carbonate
SMILESC1=CCCC=C1.COC(=O)OC
InChIInChI=1S/C6H8.C3H6O3/c1-2-4-6-5-3-1;1-5-3(4)6-2/h1-4H,5-6H2;1-2H3
InChIKeyJWHSMGBQYDQDLQ-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;dimethyl carbonate?
The IUPAC name of cyclohexa-1,3-diene;dimethyl carbonate (CID 22160247) is cyclohexa-1,3-diene;dimethyl carbonate.
What is the SMILES notation for cyclohexa-1,3-diene;dimethyl carbonate?
The canonical SMILES for cyclohexa-1,3-diene;dimethyl carbonate is C1=CCCC=C1.COC(=O)OC.
What is the InChIKey of cyclohexa-1,3-diene;dimethyl carbonate?
The InChIKey is JWHSMGBQYDQDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8.C3H6O3/c1-2-4-6-5-3-1;1-5-3(4)6-2/h1-4H,5-6H2;1-2H3.
What are the key properties of cyclohexa-1,3-diene;dimethyl carbonate?
cyclohexa-1,3-diene;dimethyl carbonate has a molecular weight of 170.21 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;dimethyl carbonate is sourced from PubChem (CID 22160247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).