4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane

C12H19BrO2 — CID 176937334

IUPAC4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane
SMILESC/C=C(/C)CC1C=C(CBr)C(=O)O1.CC
InChIInChI=1S/C10H13BrO2.C2H6/c1-3-7(2)4-9-5-8(6-11)10(12)13-9;1-2/h3,5,9H,4,6H2,1-2H3;1-2H3/b7-3-;
InChIKeyDHHTUVLSJLFDMR-WYLUAFJRSA-N
MW275.19 g/mol
LogP3.62
Rot. Bonds3

About 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane

4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane (PubChem CID 176937334) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane.

Molecular Properties

Compound Name4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane
PubChem CID176937334
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane
SMILESC/C=C(/C)CC1C=C(CBr)C(=O)O1.CC
InChIInChI=1S/C10H13BrO2.C2H6/c1-3-7(2)4-9-5-8(6-11)10(12)13-9;1-2/h3,5,9H,4,6H2,1-2H3;1-2H3/b7-3-;
InChIKeyDHHTUVLSJLFDMR-WYLUAFJRSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
CID 73043254
2-[3-(2-methylbut-2-enyl)-2,3-dihydrofuran-5-yl]-2-oxoacetaldehyde
CID 174728126
(2R)-4-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-2H-furan-5-one
CID 164513794
(2R)-4-ethyl-2-hydroxy-2H-furan-5-one
CID 124583750
(2R)-4-(chloromethyl)-2-pentyl-2H-furan-5-one
CID 25138807
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
CID 92529317
(2R)-2-(2-chloroprop-2-enyl)-4-phenyl-2H-furan-5-one
CID 164513807
2-[2-[(2R)-2-[(2S,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
CID 11552520
3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid
CID 101361915
(3R)-3-[(2R)-4-bromo-5-oxo-2H-furan-2-yl]butanal
CID 102258943
3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal
CID 57326842

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane?
The IUPAC name of 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane (CID 176937334) is 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane.
What is the SMILES notation for 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane?
The canonical SMILES for 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane is C/C=C(/C)CC1C=C(CBr)C(=O)O1.CC.
What is the InChIKey of 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane?
The InChIKey is DHHTUVLSJLFDMR-WYLUAFJRSA-N. The full InChI is InChI=1S/C10H13BrO2.C2H6/c1-3-7(2)4-9-5-8(6-11)10(12)13-9;1-2/h3,5,9H,4,6H2,1-2H3;1-2H3/b7-3-;.
What are the key properties of 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane?
4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane has a molecular weight of 275.19 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane is sourced from PubChem (CID 176937334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).