(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid

C7H9BO4 — CID 145124171

IUPAC(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid
SMILESC=C/C(=C\C=C\B(O)O)C(=O)O
InChIInChI=1S/C7H9BO4/c1-2-6(7(9)10)4-3-5-8(11)12/h2-5,11-12H,1H2,(H,9,10)/b5-3+,6-4+
InChIKeyKPEXWKIGJXMUIQ-GGWOSOGESA-N
MW167.96 g/mol
LogP-0.25
Rot. Bonds4

About (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid

(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid (PubChem CID 145124171) has the molecular formula C7H9BO4 and a molecular weight of 167.96 g/mol. Its IUPAC name is (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid
PubChem CID145124171
Molecular FormulaC7H9BO4
Molecular Weight167.96 g/mol
Exact Mass168.06
IUPAC Name(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid
SMILESC=C/C(=C\C=C\B(O)O)C(=O)O
InChIInChI=1S/C7H9BO4/c1-2-6(7(9)10)4-3-5-8(11)12/h2-5,11-12H,1H2,(H,9,10)/b5-3+,6-4+
InChIKeyKPEXWKIGJXMUIQ-GGWOSOGESA-N
XLogP-0.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.96
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
(2E,4Z)-5-amino-2-ethenylpenta-2,4-dienoic acid
CID 87631793
(2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid
CID 170252954
2-ethenylbut-2-enedioic acid
CID 54086749
(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid
CID 166647606
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
(2E,4Z)-5-bromo-2-ethenyl-6-hydrazinylhexa-2,4-dienoic acid
CID 131970548
tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid
CID 143820914
(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
CID 145079056
2-ethenylhex-2-enedioic acid
CID 150605900
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594
methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid (CID 145124171) is (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid is C=C/C(=C\C=C\B(O)O)C(=O)O.
What is the InChIKey of (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid?
The InChIKey is KPEXWKIGJXMUIQ-GGWOSOGESA-N. The full InChI is InChI=1S/C7H9BO4/c1-2-6(7(9)10)4-3-5-8(11)12/h2-5,11-12H,1H2,(H,9,10)/b5-3+,6-4+.
What are the key properties of (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid?
(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid has a molecular weight of 167.96 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid is sourced from PubChem (CID 145124171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).