2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one

C12H19BrO4 — CID 86240069

IUPAC2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one
SMILESCCOC(CCCBr)(OCC)C1C=CC(=O)O1
InChIInChI=1S/C12H19BrO4/c1-3-15-12(16-4-2,8-5-9-13)10-6-7-11(14)17-10/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyTVKHEBCQQZYNTN-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.41
Rot. Bonds8

About 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one

2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one (PubChem CID 86240069) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one
PubChem CID86240069
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one
SMILESCCOC(CCCBr)(OCC)C1C=CC(=O)O1
InChIInChI=1S/C12H19BrO4/c1-3-15-12(16-4-2,8-5-9-13)10-6-7-11(14)17-10/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyTVKHEBCQQZYNTN-UHFFFAOYSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
[(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate
CID 10948566
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate
CID 15297896
ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
CID 16724575
methyl (E)-3-[(4S,5S)-5-[(E)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 21575672
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836462

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one?
The IUPAC name of 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one (CID 86240069) is 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one.
What is the SMILES notation for 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one?
The canonical SMILES for 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one is CCOC(CCCBr)(OCC)C1C=CC(=O)O1.
What is the InChIKey of 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one?
The InChIKey is TVKHEBCQQZYNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO4/c1-3-15-12(16-4-2,8-5-9-13)10-6-7-11(14)17-10/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one?
2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one has a molecular weight of 307.18 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one is sourced from PubChem (CID 86240069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).