2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane

C12H13BO2 — CID 134978620

IUPAC2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
SMILESC(=C\B1OCCO1)\C=C\c1ccccc1
InChIInChI=1S/C12H13BO2/c1-2-6-12(7-3-1)8-4-5-9-13-14-10-11-15-13/h1-9H,10-11H2/b8-4+,9-5-
InChIKeyMNLGOHAVFWXVFD-HXGSSHHBSA-N
MW200.05 g/mol
LogP2.33
Rot. Bonds3

About 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane

2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane (PubChem CID 134978620) has the molecular formula C12H13BO2 and a molecular weight of 200.05 g/mol. Its IUPAC name is 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
PubChem CID134978620
Molecular FormulaC12H13BO2
Molecular Weight200.05 g/mol
Exact Mass200.10
IUPAC Name2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
SMILESC(=C\B1OCCO1)\C=C\c1ccccc1
InChIInChI=1S/C12H13BO2/c1-2-6-12(7-3-1)8-4-5-9-13-14-10-11-15-13/h1-9H,10-11H2/b8-4+,9-5-
InChIKeyMNLGOHAVFWXVFD-HXGSSHHBSA-N
XLogP2.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.05
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
CID 23124540
CID 23124540
azane;1,1'-biphenyl;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
CID 88641143
(1Z,3Z)-4-phenylbuta-1,3-diene-1-thiol
CID 11982546
[(1E,3Z)-4-bromobuta-1,3-dienyl]benzene
CID 11708291
2-chloroethenylbenzene;copper
CID 174819686
4-(4-phenylbuta-1,3-dienyl)benzaldehyde
CID 71360938
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane (CID 134978620) is 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane is C(=C\B1OCCO1)\C=C\c1ccccc1.
What is the InChIKey of 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane?
The InChIKey is MNLGOHAVFWXVFD-HXGSSHHBSA-N. The full InChI is InChI=1S/C12H13BO2/c1-2-6-12(7-3-1)8-4-5-9-13-14-10-11-15-13/h1-9H,10-11H2/b8-4+,9-5-.
What are the key properties of 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane?
2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane has a molecular weight of 200.05 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134978620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).