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

C10H15BO4 — CID 177060114

IUPAC[(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid
SMILESC=C/C=C(B(O)O)\C(=C/C)C(=O)OCC
InChIInChI=1S/C10H15BO4/c1-4-7-9(11(13)14)8(5-2)10(12)15-6-3/h4-5,7,13-14H,1,6H2,2-3H3/b8-5+,9-7+
InChIKeyYFCPRATTYUGANL-OCIXRKKMSA-N
MW210.04 g/mol
LogP0.62
Rot. Bonds5

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

[(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid (PubChem CID 177060114) has the molecular formula C10H15BO4 and a molecular weight of 210.04 g/mol. Its IUPAC name is [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid.

Molecular Properties

Compound Name[(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid
PubChem CID177060114
Molecular FormulaC10H15BO4
Molecular Weight210.04 g/mol
Exact Mass210.11
IUPAC Name[(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid
SMILESC=C/C=C(B(O)O)\C(=C/C)C(=O)OCC
InChIInChI=1S/C10H15BO4/c1-4-7-9(11(13)14)8(5-2)10(12)15-6-3/h4-5,7,13-14H,1,6H2,2-3H3/b8-5+,9-7+
InChIKeyYFCPRATTYUGANL-OCIXRKKMSA-N
XLogP0.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.04
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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1,1-diethoxybuta-1,3-diene
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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid?
The IUPAC name of [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid (CID 177060114) is [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid.
What is the SMILES notation for [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid?
The canonical SMILES for [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid is C=C/C=C(B(O)O)\C(=C/C)C(=O)OCC.
What is the InChIKey of [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid?
The InChIKey is YFCPRATTYUGANL-OCIXRKKMSA-N. The full InChI is InChI=1S/C10H15BO4/c1-4-7-9(11(13)14)8(5-2)10(12)15-6-3/h4-5,7,13-14H,1,6H2,2-3H3/b8-5+,9-7+.
What are the key properties of [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid?
[(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid has a molecular weight of 210.04 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid is sourced from PubChem (CID 177060114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).