5-(dibromomethylidene)-4-heptylfuran-2-one

C12H16Br2O2 — CID 10269415

IUPAC5-(dibromomethylidene)-4-heptylfuran-2-one
SMILESCCCCCCCC1=CC(=O)OC1=C(Br)Br
InChIInChI=1S/C12H16Br2O2/c1-2-3-4-5-6-7-9-8-10(15)16-11(9)12(13)14/h8H,2-7H2,1H3
InChIKeyXQULBCQUSCGORF-UHFFFAOYSA-N
MW352.07 g/mol
LogP4.79
Rot. Bonds6

About 5-(dibromomethylidene)-4-heptylfuran-2-one

5-(dibromomethylidene)-4-heptylfuran-2-one (PubChem CID 10269415) has the molecular formula C12H16Br2O2 and a molecular weight of 352.07 g/mol. Its IUPAC name is 5-(dibromomethylidene)-4-heptylfuran-2-one.

Molecular Properties

Compound Name5-(dibromomethylidene)-4-heptylfuran-2-one
PubChem CID10269415
Molecular FormulaC12H16Br2O2
Molecular Weight352.07 g/mol
Exact Mass349.95
IUPAC Name5-(dibromomethylidene)-4-heptylfuran-2-one
SMILESCCCCCCCC1=CC(=O)OC1=C(Br)Br
InChIInChI=1S/C12H16Br2O2/c1-2-3-4-5-6-7-9-8-10(15)16-11(9)12(13)14/h8H,2-7H2,1H3
InChIKeyXQULBCQUSCGORF-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 54.79
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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Related Compounds

3-hexylfuran-2,5-dione
CID 15882442
3-tetradecylfuran-2,5-dione
CID 10565758
5-(bromomethylidene)-4-heptylfuran-2-one
CID 69129545
4-hexyl-5-iminofuran-2-one
CID 174496846
3-butylfuran-2,5-dione
CID 11030038
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
5-hydroxy-5-methyl-4-octylfuran-2-one
CID 15233113
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one
CID 10365178
3-decyl-2,5-dioxopyrrole-1-carboxamide
CID 139748000
3-pentadecylpyrrole-2,5-dione
CID 15598201

Frequently Asked Questions

What is the IUPAC name of 5-(dibromomethylidene)-4-heptylfuran-2-one?
The IUPAC name of 5-(dibromomethylidene)-4-heptylfuran-2-one (CID 10269415) is 5-(dibromomethylidene)-4-heptylfuran-2-one.
What is the SMILES notation for 5-(dibromomethylidene)-4-heptylfuran-2-one?
The canonical SMILES for 5-(dibromomethylidene)-4-heptylfuran-2-one is CCCCCCCC1=CC(=O)OC1=C(Br)Br.
What is the InChIKey of 5-(dibromomethylidene)-4-heptylfuran-2-one?
The InChIKey is XQULBCQUSCGORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O2/c1-2-3-4-5-6-7-9-8-10(15)16-11(9)12(13)14/h8H,2-7H2,1H3.
What are the key properties of 5-(dibromomethylidene)-4-heptylfuran-2-one?
5-(dibromomethylidene)-4-heptylfuran-2-one has a molecular weight of 352.07 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibromomethylidene)-4-heptylfuran-2-one is sourced from PubChem (CID 10269415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).