hepta-1,3-dienylboronic acid

C7H13BO2 — CID 85176249

IUPAChepta-1,3-dienylboronic acid
SMILESCCCC=CC=CB(O)O
InChIInChI=1S/C7H13BO2/c1-2-3-4-5-6-7-8(9)10/h4-7,9-10H,2-3H2,1H3
InChIKeyRAELEJPKRSRLHL-UHFFFAOYSA-N
MW139.99 g/mol
LogP0.91
Rot. Bonds4

About hepta-1,3-dienylboronic acid

hepta-1,3-dienylboronic acid (PubChem CID 85176249) has the molecular formula C7H13BO2 and a molecular weight of 139.99 g/mol. Its IUPAC name is hepta-1,3-dienylboronic acid.

Molecular Properties

Compound Namehepta-1,3-dienylboronic acid
PubChem CID85176249
Molecular FormulaC7H13BO2
Molecular Weight139.99 g/mol
Exact Mass140.10
IUPAC Namehepta-1,3-dienylboronic acid
SMILESCCCC=CC=CB(O)O
InChIInChI=1S/C7H13BO2/c1-2-3-4-5-6-7-8(9)10/h4-7,9-10H,2-3H2,1H3
InChIKeyRAELEJPKRSRLHL-UHFFFAOYSA-N
XLogP0.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.99
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10Z)-hexadeca-10,12-dien-1-ol
CID 87450795
(6Z,10Z,12E)-hexadeca-6,10,12-trien-1-ol
CID 177468208
octa-2,4-dien-1-amine
CID 3847298
(3E)-nona-3,5-dien-2-one
CID 131243861
hept-1-enylboronic acid
CID 2773442
3-methylundeca-2,5,7-triene
CID 56999548
(6E)-octadeca-4,6-diene
CID 173243345
(4E)-octa-2,4-dienal
CID 175603405
(4E,6E)-2-methyldeca-4,6-diene
CID 102247745
(2Z,4E)-2-hydroxyocta-2,4-dienoic acid
CID 87665595
3-methylnona-3,5-dien-2-one
CID 173004598
3-methylnona-1,3,5-triene
CID 154088357

Frequently Asked Questions

What is the IUPAC name of hepta-1,3-dienylboronic acid?
The IUPAC name of hepta-1,3-dienylboronic acid (CID 85176249) is hepta-1,3-dienylboronic acid.
What is the SMILES notation for hepta-1,3-dienylboronic acid?
The canonical SMILES for hepta-1,3-dienylboronic acid is CCCC=CC=CB(O)O.
What is the InChIKey of hepta-1,3-dienylboronic acid?
The InChIKey is RAELEJPKRSRLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO2/c1-2-3-4-5-6-7-8(9)10/h4-7,9-10H,2-3H2,1H3.
What are the key properties of hepta-1,3-dienylboronic acid?
hepta-1,3-dienylboronic acid has a molecular weight of 139.99 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3-dienylboronic acid is sourced from PubChem (CID 85176249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).