ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate

C12H22BrNO3 — CID 166073021

IUPACethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate
SMILESCC.CCC/C(Br)=N/C(CO)=C(\C)C(=O)OC
InChIInChI=1S/C10H16BrNO3.C2H6/c1-4-5-9(11)12-8(6-13)7(2)10(14)15-3;1-2/h13H,4-6H2,1-3H3;1-2H3/b8-7+,12-9-;
InChIKeyQOYSXQAIFWYUBW-FGDDBELGSA-N
MW308.22 g/mol
LogP3.05
Rot. Bonds5

About ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate

ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate (PubChem CID 166073021) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate
PubChem CID166073021
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC Nameethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate
SMILESCC.CCC/C(Br)=N/C(CO)=C(\C)C(=O)OC
InChIInChI=1S/C10H16BrNO3.C2H6/c1-4-5-9(11)12-8(6-13)7(2)10(14)15-3;1-2/h13H,4-6H2,1-3H3;1-2H3/b8-7+,12-9-;
InChIKeyQOYSXQAIFWYUBW-FGDDBELGSA-N
XLogP3.05
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-propylhex-2-enoate
CID 15856734
methyl (E)-2,3-dimethylhept-2-enoate
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CID 156594935
CID 156594935
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 2,3-dimethyltetradec-2-enoate
CID 175495328
methyl (E)-2-methylhex-2-enoate
CID 5364816
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
azane;methyl 2,3-dimethylhenicos-2-enoate
CID 174823246
CID 158726547
CID 158726547

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate?
The IUPAC name of ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate (CID 166073021) is ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate.
What is the SMILES notation for ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate?
The canonical SMILES for ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate is CC.CCC/C(Br)=N/C(CO)=C(\C)C(=O)OC.
What is the InChIKey of ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate?
The InChIKey is QOYSXQAIFWYUBW-FGDDBELGSA-N. The full InChI is InChI=1S/C10H16BrNO3.C2H6/c1-4-5-9(11)12-8(6-13)7(2)10(14)15-3;1-2/h13H,4-6H2,1-3H3;1-2H3/b8-7+,12-9-;.
What are the key properties of ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate?
ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate has a molecular weight of 308.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-3-(1-bromobutylideneamino)-4-hydroxy-2-methylbut-2-enoate is sourced from PubChem (CID 166073021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).