ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate

C19H31BrO5 — CID 89207607

IUPACethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate
SMILESC=C/C(CBr)=C(CCC(O)OCC)\C(=C/C)OCCCC(=O)OCC
InChIInChI=1S/C19H31BrO5/c1-5-15(14-20)16(11-12-19(22)24-8-4)17(6-2)25-13-9-10-18(21)23-7-3/h5-6,19,22H,1,7-14H2,2-4H3/b16-15+,17-6+
InChIKeyGACQPIPQBCFQRS-DRCILVDTSA-N
MW419.36 g/mol
LogP4.26
Rot. Bonds14

About ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate

ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate (PubChem CID 89207607) has the molecular formula C19H31BrO5 and a molecular weight of 419.36 g/mol. Its IUPAC name is ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate
PubChem CID89207607
Molecular FormulaC19H31BrO5
Molecular Weight419.36 g/mol
Exact Mass418.14
IUPAC Nameethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate
SMILESC=C/C(CBr)=C(CCC(O)OCC)\C(=C/C)OCCCC(=O)OCC
InChIInChI=1S/C19H31BrO5/c1-5-15(14-20)16(11-12-19(22)24-8-4)17(6-2)25-13-9-10-18(21)23-7-3/h5-6,19,22H,1,7-14H2,2-4H3/b16-15+,17-6+
InChIKeyGACQPIPQBCFQRS-DRCILVDTSA-N
XLogP4.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[2-(6-bromohexyl)-6-(4-ethoxy-4-hydroxybutoxy)cyclohexa-1,5-dien-1-yl]propanoate
CID 143820186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate?
The IUPAC name of ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate (CID 89207607) is ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate is C=C/C(CBr)=C(CCC(O)OCC)\C(=C/C)OCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate?
The InChIKey is GACQPIPQBCFQRS-DRCILVDTSA-N. The full InChI is InChI=1S/C19H31BrO5/c1-5-15(14-20)16(11-12-19(22)24-8-4)17(6-2)25-13-9-10-18(21)23-7-3/h5-6,19,22H,1,7-14H2,2-4H3/b16-15+,17-6+.
What are the key properties of ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate?
ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate has a molecular weight of 419.36 g/mol, XLogP of 4.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2E,4E)-5-(bromomethyl)-4-(3-ethoxy-3-hydroxypropyl)hepta-2,4,6-trien-3-yl]oxybutanoate is sourced from PubChem (CID 89207607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).