(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid

C16H21BO4 — CID 141496580

IUPAC(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
SMILESCC1(C)OB(c2ccc(/C=C/CC(=O)O)cc2)OC1(C)C
InChIInChI=1S/C16H21BO4/c1-15(2)16(3,4)21-17(20-15)13-10-8-12(9-11-13)6-5-7-14(18)19/h5-6,8-11H,7H2,1-4H3,(H,18,19)/b6-5+
InChIKeyMOIOZUDXTMPTCA-AATRIKPKSA-N
MW288.15 g/mol
LogP2.47
Rot. Bonds4

About (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid

(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid (PubChem CID 141496580) has the molecular formula C16H21BO4 and a molecular weight of 288.15 g/mol. Its IUPAC name is (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
PubChem CID141496580
Molecular FormulaC16H21BO4
Molecular Weight288.15 g/mol
Exact Mass288.15
IUPAC Name(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
SMILESCC1(C)OB(c2ccc(/C=C/CC(=O)O)cc2)OC1(C)C
InChIInChI=1S/C16H21BO4/c1-15(2)16(3,4)21-17(20-15)13-10-8-12(9-11-13)6-5-7-14(18)19/h5-6,8-11H,7H2,1-4H3,(H,18,19)/b6-5+
InChIKeyMOIOZUDXTMPTCA-AATRIKPKSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
CID 170798915
2-[4-(3-chloroprop-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169478276
2-[4-(4-chlorobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170500133
2-[4-(4-bromobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170498438
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
(2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid
CID 68577008
(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
CID 177157847
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
4,4,5,5-tetramethyl-2-[4-(2-methylprop-1-enyl)phenyl]-1,3,2-dioxaborolane
CID 58150672

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid?
The IUPAC name of (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid (CID 141496580) is (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid is CC1(C)OB(c2ccc(/C=C/CC(=O)O)cc2)OC1(C)C.
What is the InChIKey of (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid?
The InChIKey is MOIOZUDXTMPTCA-AATRIKPKSA-N. The full InChI is InChI=1S/C16H21BO4/c1-15(2)16(3,4)21-17(20-15)13-10-8-12(9-11-13)6-5-7-14(18)19/h5-6,8-11H,7H2,1-4H3,(H,18,19)/b6-5+.
What are the key properties of (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid?
(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid has a molecular weight of 288.15 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid is sourced from PubChem (CID 141496580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).