4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid

C8H16BNO3 — CID 174920909

IUPAC4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid
SMILESC=CCC(CN)(CC=C)OB(O)O
InChIInChI=1S/C8H16BNO3/c1-3-5-8(7-10,6-4-2)13-9(11)12/h3-4,11-12H,1-2,5-7,10H2
InChIKeyWKMOSVOQJIQINP-UHFFFAOYSA-N
MW185.03 g/mol
LogP-0.18
Rot. Bonds7

About 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid

4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid (PubChem CID 174920909) has the molecular formula C8H16BNO3 and a molecular weight of 185.03 g/mol. Its IUPAC name is 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid.

Molecular Properties

Compound Name4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid
PubChem CID174920909
Molecular FormulaC8H16BNO3
Molecular Weight185.03 g/mol
Exact Mass185.12
IUPAC Name4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid
SMILESC=CCC(CN)(CC=C)OB(O)O
InChIInChI=1S/C8H16BNO3/c1-3-5-8(7-10,6-4-2)13-9(11)12/h3-4,11-12H,1-2,5-7,10H2
InChIKeyWKMOSVOQJIQINP-UHFFFAOYSA-N
XLogP-0.18
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.03
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid?
The IUPAC name of 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid (CID 174920909) is 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid.
What is the SMILES notation for 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid?
The canonical SMILES for 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid is C=CCC(CN)(CC=C)OB(O)O.
What is the InChIKey of 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid?
The InChIKey is WKMOSVOQJIQINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO3/c1-3-5-8(7-10,6-4-2)13-9(11)12/h3-4,11-12H,1-2,5-7,10H2.
What are the key properties of 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid?
4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid has a molecular weight of 185.03 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)hepta-1,6-dien-4-yloxyboronic acid is sourced from PubChem (CID 174920909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).