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

C7H11BO3 — CID 155579248

IUPAC[(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid
SMILESC=C/C(OC)=C(\C=C)B(O)O
InChIInChI=1S/C7H11BO3/c1-4-6(8(9)10)7(5-2)11-3/h4-5,9-10H,1-2H2,3H3/b7-6-
InChIKeyNKRVGSPCPBHAEX-SREVYHEPSA-N
MW153.97 g/mol
LogP0.27
Rot. Bonds4

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

[(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid (PubChem CID 155579248) has the molecular formula C7H11BO3 and a molecular weight of 153.97 g/mol. Its IUPAC name is [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid.

Molecular Properties

Compound Name[(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid
PubChem CID155579248
Molecular FormulaC7H11BO3
Molecular Weight153.97 g/mol
Exact Mass154.08
IUPAC Name[(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid
SMILESC=C/C(OC)=C(\C=C)B(O)O
InChIInChI=1S/C7H11BO3/c1-4-6(8(9)10)7(5-2)11-3/h4-5,9-10H,1-2H2,3H3/b7-6-
InChIKeyNKRVGSPCPBHAEX-SREVYHEPSA-N
XLogP0.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.97
LogP ≤ 50.27
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

[(3E,5Z)-4-ethoxyocta-1,3,5-trien-3-yl]boronic acid
CID 143426853
(2Z)-3-methoxy-2-methylpenta-2,4-dienenitrile
CID 146420501
(3Z)-3-methoxy-4-propoxyhexa-1,3,5-triene
CID 143865057
(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine
CID 89205984
(3E,5E)-6-bromo-3-methoxy-4-methylocta-1,3,5,7-tetraene
CID 142904672
[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid
CID 143927143
(3Z,5E)-3-methoxy-7,7-dimethylocta-1,3,5-trien-4-amine
CID 88960998
ethane;(3E)-4-ethenyl-3-methoxy-7-methylocta-1,3-diene
CID 145360237
ethenyl(methoxy)borinic acid
CID 140646608
ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene
CID 165130327
N-ethyl-N-[(2Z)-3-methoxypenta-2,4-dien-2-yl]cyclopropanamine
CID 143406800
(3Z,5E)-3,4,10-trimethoxydeca-1,3,5-triene
CID 138511621

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid?
The IUPAC name of [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid (CID 155579248) is [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid.
What is the SMILES notation for [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid?
The canonical SMILES for [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid is C=C/C(OC)=C(\C=C)B(O)O.
What is the InChIKey of [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid?
The InChIKey is NKRVGSPCPBHAEX-SREVYHEPSA-N. The full InChI is InChI=1S/C7H11BO3/c1-4-6(8(9)10)7(5-2)11-3/h4-5,9-10H,1-2H2,3H3/b7-6-.
What are the key properties of [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid?
[(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid has a molecular weight of 153.97 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid is sourced from PubChem (CID 155579248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).