2-bromo-1,1,5,5-tetramethoxypent-2-ene

C9H17BrO4 — CID 54237980

IUPAC2-bromo-1,1,5,5-tetramethoxypent-2-ene
SMILESCOC(CC=C(Br)C(OC)OC)OC
InChIInChI=1S/C9H17BrO4/c1-11-8(12-2)6-5-7(10)9(13-3)14-4/h5,8-9H,6H2,1-4H3
InChIKeyQNXXHNRMIFHUFD-UHFFFAOYSA-N
MW269.13 g/mol
LogP1.89
Rot. Bonds7

About 2-bromo-1,1,5,5-tetramethoxypent-2-ene

2-bromo-1,1,5,5-tetramethoxypent-2-ene (PubChem CID 54237980) has the molecular formula C9H17BrO4 and a molecular weight of 269.13 g/mol. Its IUPAC name is 2-bromo-1,1,5,5-tetramethoxypent-2-ene.

Molecular Properties

Compound Name2-bromo-1,1,5,5-tetramethoxypent-2-ene
PubChem CID54237980
Molecular FormulaC9H17BrO4
Molecular Weight269.13 g/mol
Exact Mass268.03
IUPAC Name2-bromo-1,1,5,5-tetramethoxypent-2-ene
SMILESCOC(CC=C(Br)C(OC)OC)OC
InChIInChI=1S/C9H17BrO4/c1-11-8(12-2)6-5-7(10)9(13-3)14-4/h5,8-9H,6H2,1-4H3
InChIKeyQNXXHNRMIFHUFD-UHFFFAOYSA-N
XLogP1.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,5,5-tetramethoxypent-2-ene?
The IUPAC name of 2-bromo-1,1,5,5-tetramethoxypent-2-ene (CID 54237980) is 2-bromo-1,1,5,5-tetramethoxypent-2-ene.
What is the SMILES notation for 2-bromo-1,1,5,5-tetramethoxypent-2-ene?
The canonical SMILES for 2-bromo-1,1,5,5-tetramethoxypent-2-ene is COC(CC=C(Br)C(OC)OC)OC.
What is the InChIKey of 2-bromo-1,1,5,5-tetramethoxypent-2-ene?
The InChIKey is QNXXHNRMIFHUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO4/c1-11-8(12-2)6-5-7(10)9(13-3)14-4/h5,8-9H,6H2,1-4H3.
What are the key properties of 2-bromo-1,1,5,5-tetramethoxypent-2-ene?
2-bromo-1,1,5,5-tetramethoxypent-2-ene has a molecular weight of 269.13 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,5,5-tetramethoxypent-2-ene is sourced from PubChem (CID 54237980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).