1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate

C11H15BrO4 — CID 53483238

IUPAC1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate
SMILESC=C(CC/C(Br)=C\C(=O)OCC)C(=O)OC
InChIInChI=1S/C11H15BrO4/c1-4-16-10(13)7-9(12)6-5-8(2)11(14)15-3/h7H,2,4-6H2,1,3H3/b9-7+
InChIKeyZRMLKAWWKVIVJX-VQHVLOKHSA-N
MW291.14 g/mol
LogP2.34
Rot. Bonds6

About 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate

1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate (PubChem CID 53483238) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate
PubChem CID53483238
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Name1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate
SMILESC=C(CC/C(Br)=C\C(=O)OCC)C(=O)OC
InChIInChI=1S/C11H15BrO4/c1-4-16-10(13)7-9(12)6-5-8(2)11(14)15-3/h7H,2,4-6H2,1,3H3/b9-7+
InChIKeyZRMLKAWWKVIVJX-VQHVLOKHSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate
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ethyl (Z)-2-(bromomethyl)hex-2-enoate
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ethyl (2E)-2-ethylidenepentanoate
CID 15142833
2(5H)-Furanone, 3-propyl-
CID 53697011
1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate
CID 134916517
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
Methyl-3-bromo-3-fluorobenzoate
CID 86601700
Ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918293
dimethyl (2Z)-2-propyl-2-butenedioate
CID 11769238
methyl 2-[(3,4-dibromo-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate
CID 9974481

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate (CID 53483238) is 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate is C=C(CC/C(Br)=C\C(=O)OCC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate?
The InChIKey is ZRMLKAWWKVIVJX-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-4-16-10(13)7-9(12)6-5-8(2)11(14)15-3/h7H,2,4-6H2,1,3H3/b9-7+.
What are the key properties of 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate?
1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate has a molecular weight of 291.14 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate is sourced from PubChem (CID 53483238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).