[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid

C8H13BO3 — CID 143927143

IUPAC[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid
SMILESC=C/C(=C\C(=C/C)B(O)O)OC
InChIInChI=1S/C8H13BO3/c1-4-7(9(10)11)6-8(5-2)12-3/h4-6,10-11H,2H2,1,3H3/b7-4+,8-6+
InChIKeyBQVHZHOKDFWEMM-IJYBVRAASA-N
MW168.00 g/mol
LogP0.66
Rot. Bonds4

About [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid

[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid (PubChem CID 143927143) has the molecular formula C8H13BO3 and a molecular weight of 168.00 g/mol. Its IUPAC name is [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid.

Molecular Properties

Compound Name[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid
PubChem CID143927143
Molecular FormulaC8H13BO3
Molecular Weight168.00 g/mol
Exact Mass168.10
IUPAC Name[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid
SMILESC=C/C(=C\C(=C/C)B(O)O)OC
InChIInChI=1S/C8H13BO3/c1-4-7(9(10)11)6-8(5-2)12-3/h4-6,10-11H,2H2,1,3H3/b7-4+,8-6+
InChIKeyBQVHZHOKDFWEMM-IJYBVRAASA-N
XLogP0.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.00
LogP ≤ 50.66
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

4-methoxyhexa-3,5-dien-2-one
CID 71435103
ethane;(3E)-4-methoxyhexa-1,3,5-trien-2-amine
CID 170974286
(3E,5E,7E,9E)-3,10-dimethoxy-6,7-dimethyldodeca-1,3,5,7,9,11-hexaene
CID 155039162
(1E)-2-methoxy-1-methylsulfanylbuta-1,3-diene
CID 178133797
[(3E)-4-methoxyhexa-1,3,5-trien-3-yl]boronic acid
CID 155579248
(4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile
CID 143489045
[(3Z,5E)-5-cyanohepta-1,3,5-trien-3-yl]boronic acid
CID 143378126
N-[(1Z)-2-methoxybuta-1,3-dienyl]acetamide
CID 178170806
(3Z,5E)-3-ethenyl-5-methoxyhepta-3,5-dienal
CID 144711448
(2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal
CID 143510206
(2E,4E)-5-methoxy-N-prop-2-enylhepta-2,4,6-trien-1-amine
CID 142550046
(3E)-4-methoxy-6-methylhepta-1,3,5-triene
CID 88949274

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid?
The IUPAC name of [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid (CID 143927143) is [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid.
What is the SMILES notation for [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid?
The canonical SMILES for [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid is C=C/C(=C\C(=C/C)B(O)O)OC.
What is the InChIKey of [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid?
The InChIKey is BQVHZHOKDFWEMM-IJYBVRAASA-N. The full InChI is InChI=1S/C8H13BO3/c1-4-7(9(10)11)6-8(5-2)12-3/h4-6,10-11H,2H2,1,3H3/b7-4+,8-6+.
What are the key properties of [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid?
[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid has a molecular weight of 168.00 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid is sourced from PubChem (CID 143927143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).