2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one

C12H17BrO3 — CID 67744989

IUPAC2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one
SMILESCCCCOC1C(=O)C(Br)=CC=C1COC
InChIInChI=1S/C12H17BrO3/c1-3-4-7-16-12-9(8-15-2)5-6-10(13)11(12)14/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyNUFFKFWGEOYSQC-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.61
Rot. Bonds6

About 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one

2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one (PubChem CID 67744989) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one
PubChem CID67744989
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one
SMILESCCCCOC1C(=O)C(Br)=CC=C1COC
InChIInChI=1S/C12H17BrO3/c1-3-4-7-16-12-9(8-15-2)5-6-10(13)11(12)14/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyNUFFKFWGEOYSQC-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one (CID 67744989) is 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one is CCCCOC1C(=O)C(Br)=CC=C1COC.
What is the InChIKey of 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is NUFFKFWGEOYSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-3-4-7-16-12-9(8-15-2)5-6-10(13)11(12)14/h5-6,12H,3-4,7-8H2,1-2H3.
What are the key properties of 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one?
2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 289.17 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67744989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).