4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one

C15H25BrO3 — CID 11174981

IUPAC4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
SMILESCC(CCCCCC1=C(Br)C(=O)OC1)OC(C)(C)C
InChIInChI=1S/C15H25BrO3/c1-11(19-15(2,3)4)8-6-5-7-9-12-10-18-14(17)13(12)16/h11H,5-10H2,1-4H3
InChIKeyDWZRFEDPRSKTLZ-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.35
Rot. Bonds7

About 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one

4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one (PubChem CID 11174981) has the molecular formula C15H25BrO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
PubChem CID11174981
Molecular FormulaC15H25BrO3
Molecular Weight333.27 g/mol
Exact Mass332.10
IUPAC Name4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
SMILESCC(CCCCCC1=C(Br)C(=O)OC1)OC(C)(C)C
InChIInChI=1S/C15H25BrO3/c1-11(19-15(2,3)4)8-6-5-7-9-12-10-18-14(17)13(12)16/h11H,5-10H2,1-4H3
InChIKeyDWZRFEDPRSKTLZ-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dihydrobovolide, (+-)-
CID 13192443
Dihydrobovolide, (R)-
CID 11788657
Dihydrobovolide, (S)-
CID 12050368
1-(2-Methylcyclopenten-1-yl)ethyl acetate
CID 12768648
4-bromo-3-butyl-2H-furan-5-one
CID 15530807
3-methyl-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]furan-2-one
CID 85624387
3-Bromo-5-octylfuran-2(5H)-one
CID 3018650
3-butyl-2-heptyl-2H-furan-5-one
CID 15416899
4-bromo-3-octyl-2H-furan-5-one
CID 15530805
4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one
CID 15530806
3-bromo-2-heptyl-2H-furan-5-one
CID 15864906
3,5-Dibromo-5-(bromomethyl)-4-heptylfuran-2-one
CID 10159956

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one?
The IUPAC name of 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one (CID 11174981) is 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one.
What is the SMILES notation for 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one?
The canonical SMILES for 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one is CC(CCCCCC1=C(Br)C(=O)OC1)OC(C)(C)C.
What is the InChIKey of 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one?
The InChIKey is DWZRFEDPRSKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrO3/c1-11(19-15(2,3)4)8-6-5-7-9-12-10-18-14(17)13(12)16/h11H,5-10H2,1-4H3.
What are the key properties of 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one?
4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one has a molecular weight of 333.27 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one is sourced from PubChem (CID 11174981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).