ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate

C14H19BrO5 — CID 101232108

IUPACethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
SMILESC=C(Br)CC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC
InChIInChI=1S/C14H19BrO5/c1-4-18-13(16)8-9-20-12(7-6-11(3)15)10-14(17)19-5-2/h8-10H,3-7H2,1-2H3/b9-8+,12-10+
InChIKeyHIUGRBODZPADDW-CDKJVOIVSA-N
MW347.21 g/mol
LogP3.22
Rot. Bonds9

About ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate

ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate (PubChem CID 101232108) has the molecular formula C14H19BrO5 and a molecular weight of 347.21 g/mol. Its IUPAC name is ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
PubChem CID101232108
Molecular FormulaC14H19BrO5
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Nameethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
SMILESC=C(Br)CC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC
InChIInChI=1S/C14H19BrO5/c1-4-18-13(16)8-9-20-12(7-6-11(3)15)10-14(17)19-5-2/h8-10H,3-7H2,1-2H3/b9-8+,12-10+
InChIKeyHIUGRBODZPADDW-CDKJVOIVSA-N
XLogP3.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate
CID 11543319
[(Z)-1-[(E)-5-oxohex-3-enoxy]hex-2-en-3-yl] acetate
CID 11219011
ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate
CID 101232104
ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate
CID 101232105
ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate
CID 101232106
ethyl (2E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
CID 101232107
ethyl (2Z)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
CID 101232109
ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate
CID 134932232
ethyl (2Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
CID 134933113
ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate
CID 6381022
1,9-Dioxa-cyclohexadeca-3,11-diene-2,10-dione, 8beta,16beta-dimethyl-, (E,E)-
CID 5372500

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate?
The IUPAC name of ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate (CID 101232108) is ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate?
The canonical SMILES for ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate is C=C(Br)CC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate?
The InChIKey is HIUGRBODZPADDW-CDKJVOIVSA-N. The full InChI is InChI=1S/C14H19BrO5/c1-4-18-13(16)8-9-20-12(7-6-11(3)15)10-14(17)19-5-2/h8-10H,3-7H2,1-2H3/b9-8+,12-10+.
What are the key properties of ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate?
ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate has a molecular weight of 347.21 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate is sourced from PubChem (CID 101232108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).