2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane

C12H17BrO2 — CID 163479412

IUPAC2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane
SMILESBrC1=CCC(COC2CCCCO2)C=C1
InChIInChI=1S/C12H17BrO2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4,6-7,10,12H,1-3,5,8-9H2
InChIKeyCDFNXVFGKBQRDD-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.38
Rot. Bonds3

About 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane

2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane (PubChem CID 163479412) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane.

Molecular Properties

Compound Name2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane
PubChem CID163479412
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane
SMILESBrC1=CCC(COC2CCCCO2)C=C1
InChIInChI=1S/C12H17BrO2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4,6-7,10,12H,1-3,5,8-9H2
InChIKeyCDFNXVFGKBQRDD-UHFFFAOYSA-N
XLogP3.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane?
The IUPAC name of 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane (CID 163479412) is 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane.
What is the SMILES notation for 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane?
The canonical SMILES for 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane is BrC1=CCC(COC2CCCCO2)C=C1.
What is the InChIKey of 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane?
The InChIKey is CDFNXVFGKBQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4,6-7,10,12H,1-3,5,8-9H2.
What are the key properties of 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane?
2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane has a molecular weight of 273.17 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromocyclohexa-2,4-dien-1-yl)methoxy]oxane is sourced from PubChem (CID 163479412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).