ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate

C11H19BrO3 — CID 142490153

IUPACethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate
SMILESCC.CCC1OC(C)C(Br)=C1C(=O)OC
InChIInChI=1S/C9H13BrO3.C2H6/c1-4-6-7(9(11)12-3)8(10)5(2)13-6;1-2/h5-6H,4H2,1-3H3;1-2H3
InChIKeyQSWBMJPXAHJNFR-UHFFFAOYSA-N
MW279.17 g/mol
LogP3.03
Rot. Bonds2

About ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate

ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate (PubChem CID 142490153) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate
PubChem CID142490153
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Nameethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate
SMILESCC.CCC1OC(C)C(Br)=C1C(=O)OC
InChIInChI=1S/C9H13BrO3.C2H6/c1-4-6-7(9(11)12-3)8(10)5(2)13-6;1-2/h5-6H,4H2,1-3H3;1-2H3
InChIKeyQSWBMJPXAHJNFR-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-[(5R)-4-bromo-5-(iodomethyl)-5-methoxy-2-oxo-3-furyl]butyl] acetate
CID 479936
[(1R)-1-[(5S)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 21773480
[(1R)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 21773483
[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 162843270
4-Bromo-3-butyl-5-methyl-2(5h)-furanone
CID 11776138
5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one
CID 10944337
Ethyl 2-bromo-5-oxocyclopent-1-enecarboxylate
CID 11673090
5-(1-Bromo-2-methylprop-1-enyl)oxolan-2-one
CID 12748180
3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one
CID 5324132
(2R)-3-bromo-4-[(1S)-1-bromobutyl]-2-methyl-2H-furan-5-one
CID 15939136
Jldsxgugungpod-uhfffaoysa-
CID 21729100
1-(4-Bromo-5-methoxy-5-methyl-2-oxofuran-3-yl)butyl acetate
CID 21729102

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate (CID 142490153) is ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate is CC.CCC1OC(C)C(Br)=C1C(=O)OC.
What is the InChIKey of ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate?
The InChIKey is QSWBMJPXAHJNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3.C2H6/c1-4-6-7(9(11)12-3)8(10)5(2)13-6;1-2/h5-6H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate?
ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate has a molecular weight of 279.17 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-bromo-2-ethyl-5-methyl-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 142490153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).