3-bromo-4-heptyl-5-methylidenefuran-2-one

C12H17BrO2 — CID 11173340

IUPAC3-bromo-4-heptyl-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(Br)=C1CCCCCCC
InChIInChI=1S/C12H17BrO2/c1-3-4-5-6-7-8-10-9(2)15-12(14)11(10)13/h2-8H2,1H3
InChIKeyLGJCVHLWJAXAAO-UHFFFAOYSA-N
MW273.17 g/mol
LogP4.07
Rot. Bonds6

About 3-bromo-4-heptyl-5-methylidenefuran-2-one

3-bromo-4-heptyl-5-methylidenefuran-2-one (PubChem CID 11173340) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-bromo-4-heptyl-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-bromo-4-heptyl-5-methylidenefuran-2-one
PubChem CID11173340
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name3-bromo-4-heptyl-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(Br)=C1CCCCCCC
InChIInChI=1S/C12H17BrO2/c1-3-4-5-6-7-8-10-9(2)15-12(14)11(10)13/h2-8H2,1H3
InChIKeyLGJCVHLWJAXAAO-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-heptyl-5-methylidenefuran-2-one?
The IUPAC name of 3-bromo-4-heptyl-5-methylidenefuran-2-one (CID 11173340) is 3-bromo-4-heptyl-5-methylidenefuran-2-one.
What is the SMILES notation for 3-bromo-4-heptyl-5-methylidenefuran-2-one?
The canonical SMILES for 3-bromo-4-heptyl-5-methylidenefuran-2-one is C=C1OC(=O)C(Br)=C1CCCCCCC.
What is the InChIKey of 3-bromo-4-heptyl-5-methylidenefuran-2-one?
The InChIKey is LGJCVHLWJAXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-4-5-6-7-8-10-9(2)15-12(14)11(10)13/h2-8H2,1H3.
What are the key properties of 3-bromo-4-heptyl-5-methylidenefuran-2-one?
3-bromo-4-heptyl-5-methylidenefuran-2-one has a molecular weight of 273.17 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-heptyl-5-methylidenefuran-2-one is sourced from PubChem (CID 11173340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).