[(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid

C16H21BO2 — CID 145266644

IUPAC[(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid
SMILESC=C(/C=C\C(=C/C(C)CC)c1ccccc1)B(O)O
InChIInChI=1S/C16H21BO2/c1-4-13(2)12-16(11-10-14(3)17(18)19)15-8-6-5-7-9-15/h5-13,18-19H,3-4H2,1-2H3/b11-10-,16-12+
InChIKeyODSJHNVMFQMPSS-JNCCTMNUSA-N
MW256.15 g/mol
LogP3.24
Rot. Bonds6

About [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid

[(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid (PubChem CID 145266644) has the molecular formula C16H21BO2 and a molecular weight of 256.15 g/mol. Its IUPAC name is [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid.

Molecular Properties

Compound Name[(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid
PubChem CID145266644
Molecular FormulaC16H21BO2
Molecular Weight256.15 g/mol
Exact Mass256.16
IUPAC Name[(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid
SMILESC=C(/C=C\C(=C/C(C)CC)c1ccccc1)B(O)O
InChIInChI=1S/C16H21BO2/c1-4-13(2)12-16(11-10-14(3)17(18)19)15-8-6-5-7-9-15/h5-13,18-19H,3-4H2,1-2H3/b11-10-,16-12+
InChIKeyODSJHNVMFQMPSS-JNCCTMNUSA-N
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 53.24
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

[(3Z)-5-methyl-1-phenylhepta-1,3-dien-3-yl]benzene
CID 59892266
4-methylhex-2-en-2-ylbenzene
CID 76543432
2-methyl-3-phenylbut-3-enal
CID 22151894
(Z)-2-methylidene-3-phenylhex-3-enenitrile
CID 167310558
ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol
CID 143899348
(1Z,3Z)-5-methyl-1-phenylhepta-1,3-dien-1-amine
CID 144815854
(E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one
CID 170091577
5-methylhept-1-en-2-ylbenzene
CID 90870775
[(1Z,3Z)-5-methyl-1-phenylhexa-1,3-dien-2-yl]benzene
CID 10901004
[(E)-4-methylhex-2-en-3-yl]benzene
CID 12531537
ethane;9-[(4E,6Z,10E,12Z)-3,8,9,14-tetramethyl-11-phenylheptadeca-4,6,10,12-tetraen-5-yl]-10-[(3Z,5E,7E,9E,11E,13E)-3,8,9,14-tetramethyl-11-phenylhexadeca-3,5,7,9,11,13-hexaen-5-yl]anthracene
CID 143516191
N-(2-phenylprop-2-enyl)butan-2-amine
CID 81332865

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid?
The IUPAC name of [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid (CID 145266644) is [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid.
What is the SMILES notation for [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid?
The canonical SMILES for [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid is C=C(/C=C\C(=C/C(C)CC)c1ccccc1)B(O)O.
What is the InChIKey of [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid?
The InChIKey is ODSJHNVMFQMPSS-JNCCTMNUSA-N. The full InChI is InChI=1S/C16H21BO2/c1-4-13(2)12-16(11-10-14(3)17(18)19)15-8-6-5-7-9-15/h5-13,18-19H,3-4H2,1-2H3/b11-10-,16-12+.
What are the key properties of [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid?
[(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid has a molecular weight of 256.15 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-7-methyl-5-phenylnona-1,3,5-trien-2-yl]boronic acid is sourced from PubChem (CID 145266644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).