[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid

C10H17BO3 — CID 143426853

IUPAC[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid
SMILESC=C/C(B(O)O)=C(\C=C/CC)OCC
InChIInChI=1S/C10H17BO3/c1-4-7-8-10(14-6-3)9(5-2)11(12)13/h5,7-8,12-13H,2,4,6H2,1,3H3/b8-7-,10-9-
InChIKeyNEHQPUNGRAUGMV-QRLRYFCNSA-N
MW196.05 g/mol
LogP1.44
Rot. Bonds6

About [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid

[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid (PubChem CID 143426853) has the molecular formula C10H17BO3 and a molecular weight of 196.05 g/mol. Its IUPAC name is [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid.

Molecular Properties

Compound Name[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid
PubChem CID143426853
Molecular FormulaC10H17BO3
Molecular Weight196.05 g/mol
Exact Mass196.13
IUPAC Name[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid
SMILESC=C/C(B(O)O)=C(\C=C/CC)OCC
InChIInChI=1S/C10H17BO3/c1-4-7-8-10(14-6-3)9(5-2)11(12)13/h5,7-8,12-13H,2,4,6H2,1,3H3/b8-7-,10-9-
InChIKeyNEHQPUNGRAUGMV-QRLRYFCNSA-N
XLogP1.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene
CID 165130327
ethyl (Z)-pent-2-enoate
CID 11332473
[(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid
CID 155579248
(3E,5Z)-3-methylocta-1,3,5-trien-4-amine
CID 88993026
ethenamine;ethyl prop-2-enoate
CID 22022699
(1E,3Z)-1-ethoxy-1-hydroxyhexa-1,3-diene-2-diazonium
CID 10797180
3-ethenyl-2-ethoxyhexa-1,3-diene
CID 123543199
ethyl hepta-2,4-dienoate
CID 54483010
ethyl (E)-pent-2-enimidate
CID 55267720
(3Z,5Z)-3,4-dichloroocta-1,3,5-triene
CID 88957230
(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
CID 145340423
(3Z,6Z)-4-ethenyl-5-methylidenenona-1,3,6-triene
CID 142571328

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid?
The IUPAC name of [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid (CID 143426853) is [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid.
What is the SMILES notation for [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid?
The canonical SMILES for [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid is C=C/C(B(O)O)=C(\C=C/CC)OCC.
What is the InChIKey of [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid?
The InChIKey is NEHQPUNGRAUGMV-QRLRYFCNSA-N. The full InChI is InChI=1S/C10H17BO3/c1-4-7-8-10(14-6-3)9(5-2)11(12)13/h5,7-8,12-13H,2,4,6H2,1,3H3/b8-7-,10-9-.
What are the key properties of [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid?
[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid has a molecular weight of 196.05 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid is sourced from PubChem (CID 143426853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).