6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one

C9H11BrO3 — CID 57061331

IUPAC6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one
SMILESO=C(CC=CC=CBr)C1OCCO1
InChIInChI=1S/C9H11BrO3/c10-5-3-1-2-4-8(11)9-12-6-7-13-9/h1-3,5,9H,4,6-7H2
InChIKeyPPXFXXPPYSRHEC-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.78
Rot. Bonds4

About 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one

6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one (PubChem CID 57061331) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one.

Molecular Properties

Compound Name6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one
PubChem CID57061331
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one
SMILESO=C(CC=CC=CBr)C1OCCO1
InChIInChI=1S/C9H11BrO3/c10-5-3-1-2-4-8(11)9-12-6-7-13-9/h1-3,5,9H,4,6-7H2
InChIKeyPPXFXXPPYSRHEC-UHFFFAOYSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one?
The IUPAC name of 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one (CID 57061331) is 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one.
What is the SMILES notation for 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one?
The canonical SMILES for 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one is O=C(CC=CC=CBr)C1OCCO1.
What is the InChIKey of 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one?
The InChIKey is PPXFXXPPYSRHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c10-5-3-1-2-4-8(11)9-12-6-7-13-9/h1-3,5,9H,4,6-7H2.
What are the key properties of 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one?
6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one has a molecular weight of 247.09 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(1,3-dioxolan-2-yl)hexa-3,5-dien-1-one is sourced from PubChem (CID 57061331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).