(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol

C18H23BO3 — CID 177157847

IUPAC(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
SMILESCC1(C)OB(c2ccc(/C=C\C=C/C=C/O)cc2)OC1(C)C
InChIInChI=1S/C18H23BO3/c1-17(2)18(3,4)22-19(21-17)16-12-10-15(11-13-16)9-7-5-6-8-14-20/h5-14,20H,1-4H3/b6-5-,9-7-,14-8+
InChIKeyYHSCQRDIOLCDRN-HXMGQZSESA-N
MW298.19 g/mol
LogP3.63
Rot. Bonds4

About (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol

(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol (PubChem CID 177157847) has the molecular formula C18H23BO3 and a molecular weight of 298.19 g/mol. Its IUPAC name is (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
PubChem CID177157847
Molecular FormulaC18H23BO3
Molecular Weight298.19 g/mol
Exact Mass298.17
IUPAC Name(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
SMILESCC1(C)OB(c2ccc(/C=C\C=C/C=C/O)cc2)OC1(C)C
InChIInChI=1S/C18H23BO3/c1-17(2)18(3,4)22-19(21-17)16-12-10-15(11-13-16)9-7-5-6-8-14-20/h5-14,20H,1-4H3/b6-5-,9-7-,14-8+
InChIKeyYHSCQRDIOLCDRN-HXMGQZSESA-N
XLogP3.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
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-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
2-[4-(4-chlorobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170500133
4,4,5,5-tetramethyl-2-[4-(2-methylprop-1-enyl)phenyl]-1,3,2-dioxaborolane
CID 58150672
2-[4-(3-chloroprop-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169478276
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516
(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580
2-[4-(4-bromobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170498438
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
CID 170798915
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
4,4,5,5-tetramethyl-2-[4-[2-(oxan-4-yl)ethenyl]phenyl]-1,3,2-dioxaborolane
CID 175552582

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol?
The IUPAC name of (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) is (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol.
What is the SMILES notation for (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol?
The canonical SMILES for (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol is CC1(C)OB(c2ccc(/C=C\C=C/C=C/O)cc2)OC1(C)C.
What is the InChIKey of (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol?
The InChIKey is YHSCQRDIOLCDRN-HXMGQZSESA-N. The full InChI is InChI=1S/C18H23BO3/c1-17(2)18(3,4)22-19(21-17)16-12-10-15(11-13-16)9-7-5-6-8-14-20/h5-14,20H,1-4H3/b6-5-,9-7-,14-8+.
What are the key properties of (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol?
(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol has a molecular weight of 298.19 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol is sourced from PubChem (CID 177157847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).