2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine

C11H12O2 — CID 57014239

IUPAC2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine
SMILESC1=CCCC(CC2=COC=CO2)=C1
InChIInChI=1S/C11H12O2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h1-2,4,6-7,9H,3,5,8H2
InChIKeyVCDZCVVBYPFXDE-UHFFFAOYSA-N
MW176.22 g/mol
LogP3.01
Rot. Bonds2

About 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine

2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine (PubChem CID 57014239) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine
PubChem CID57014239
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine
SMILESC1=CCCC(CC2=COC=CO2)=C1
InChIInChI=1S/C11H12O2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h1-2,4,6-7,9H,3,5,8H2
InChIKeyVCDZCVVBYPFXDE-UHFFFAOYSA-N
XLogP3.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine (CID 57014239) is 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine is C1=CCCC(CC2=COC=CO2)=C1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine?
The InChIKey is VCDZCVVBYPFXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h1-2,4,6-7,9H,3,5,8H2.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine?
2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine has a molecular weight of 176.22 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine is sourced from PubChem (CID 57014239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).