[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid

C11H13BO2 — CID 140890983

IUPAC[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid
SMILESC=C(C)/C=C/c1ccc(B(O)O)cc1
InChIInChI=1S/C11H13BO2/c1-9(2)3-4-10-5-7-11(8-6-10)12(13)14/h3-8,13-14H,1H2,2H3/b4-3+
InChIKeyOLEPPKRHJPRQHJ-ONEGZZNKSA-N
MW188.03 g/mol
LogP0.96
Rot. Bonds3

About [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid

[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid (PubChem CID 140890983) has the molecular formula C11H13BO2 and a molecular weight of 188.03 g/mol. Its IUPAC name is [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid
PubChem CID140890983
Molecular FormulaC11H13BO2
Molecular Weight188.03 g/mol
Exact Mass188.10
IUPAC Name[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid
SMILESC=C(C)/C=C/c1ccc(B(O)O)cc1
InChIInChI=1S/C11H13BO2/c1-9(2)3-4-10-5-7-11(8-6-10)12(13)14/h3-8,13-14H,1H2,2H3/b4-3+
InChIKeyOLEPPKRHJPRQHJ-ONEGZZNKSA-N
XLogP0.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.03
LogP ≤ 50.96
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

4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol
CID 142934935
[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
CID 10017260
[(1E,4Z)-6-methyl-3-methylidenehepta-1,4,6-trienyl]benzene
CID 142883812
1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene
CID 123732172
N,N-dimethylmethanamine;(4-formylphenyl)boronic acid
CID 144500695
2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene
CID 145390100
[4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]phenyl]boronic acid
CID 10379336
3-(3-methylbuta-1,3-dienyl)-N-phenylaniline
CID 91209631
1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 141105091
[4-[[4-[(4-boronophenyl)methylideneamino]phenyl]iminomethyl]phenyl]boronic acid
CID 90438136
[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]-methylborinic acid
CID 160843028
[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid
CID 141350757

Frequently Asked Questions

What is the IUPAC name of [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid?
The IUPAC name of [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid (CID 140890983) is [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid?
The canonical SMILES for [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid is C=C(C)/C=C/c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid?
The InChIKey is OLEPPKRHJPRQHJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13BO2/c1-9(2)3-4-10-5-7-11(8-6-10)12(13)14/h3-8,13-14H,1H2,2H3/b4-3+.
What are the key properties of [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid?
[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid has a molecular weight of 188.03 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid is sourced from PubChem (CID 140890983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).