6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene

C16H29BrO6P2 — CID 86600084

IUPAC6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C1=C(C)C=CC(C)C1(Br)P(=O)(OCC)OCC
InChIInChI=1S/C16H29BrO6P2/c1-7-20-24(18,21-8-2)15-13(5)11-12-14(6)16(15,17)25(19,22-9-3)23-10-4/h11-12,14H,7-10H2,1-6H3
InChIKeyIFFKIOIRBZNCDH-UHFFFAOYSA-N
MW459.25 g/mol
LogP6.09
Rot. Bonds10

About 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene

6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene (PubChem CID 86600084) has the molecular formula C16H29BrO6P2 and a molecular weight of 459.25 g/mol. Its IUPAC name is 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene
PubChem CID86600084
Molecular FormulaC16H29BrO6P2
Molecular Weight459.25 g/mol
Exact Mass458.06
IUPAC Name6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C1=C(C)C=CC(C)C1(Br)P(=O)(OCC)OCC
InChIInChI=1S/C16H29BrO6P2/c1-7-20-24(18,21-8-2)15-13(5)11-12-14(6)16(15,17)25(19,22-9-3)23-10-4/h11-12,14H,7-10H2,1-6H3
InChIKeyIFFKIOIRBZNCDH-UHFFFAOYSA-N
XLogP6.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene (CID 86600084) is 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene is CCOP(=O)(OCC)C1=C(C)C=CC(C)C1(Br)P(=O)(OCC)OCC.
What is the InChIKey of 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene?
The InChIKey is IFFKIOIRBZNCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrO6P2/c1-7-20-24(18,21-8-2)15-13(5)11-12-14(6)16(15,17)25(19,22-9-3)23-10-4/h11-12,14H,7-10H2,1-6H3.
What are the key properties of 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene?
6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene has a molecular weight of 459.25 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,6-bis(diethoxyphosphoryl)-2,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 86600084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).