2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol

C18H23BO3 — CID 23889772

IUPAC2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol
SMILESC=C(C)C1=CCB(O)OC1CC/C(C)=C/c1ccccc1O
InChIInChI=1S/C18H23BO3/c1-13(2)16-10-11-19(21)22-18(16)9-8-14(3)12-15-6-4-5-7-17(15)20/h4-7,10,12,18,20-21H,1,8-9,11H2,2-3H3/b14-12+
InChIKeyKMXIVRLWZPQIMM-WYMLVPIESA-N
MW298.19 g/mol
LogP3.96
Rot. Bonds5

About 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol

2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol (PubChem CID 23889772) has the molecular formula C18H23BO3 and a molecular weight of 298.19 g/mol. Its IUPAC name is 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol.

Molecular Properties

Compound Name2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol
PubChem CID23889772
Molecular FormulaC18H23BO3
Molecular Weight298.19 g/mol
Exact Mass298.17
IUPAC Name2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol
SMILESC=C(C)C1=CCB(O)OC1CC/C(C)=C/c1ccccc1O
InChIInChI=1S/C18H23BO3/c1-13(2)16-10-11-19(21)22-18(16)9-8-14(3)12-15-6-4-5-7-17(15)20/h4-7,10,12,18,20-21H,1,8-9,11H2,2-3H3/b14-12+
InChIKeyKMXIVRLWZPQIMM-WYMLVPIESA-N
XLogP3.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol?
The IUPAC name of 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol (CID 23889772) is 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol.
What is the SMILES notation for 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol?
The canonical SMILES for 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol is C=C(C)C1=CCB(O)OC1CC/C(C)=C/c1ccccc1O.
What is the InChIKey of 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol?
The InChIKey is KMXIVRLWZPQIMM-WYMLVPIESA-N. The full InChI is InChI=1S/C18H23BO3/c1-13(2)16-10-11-19(21)22-18(16)9-8-14(3)12-15-6-4-5-7-17(15)20/h4-7,10,12,18,20-21H,1,8-9,11H2,2-3H3/b14-12+.
What are the key properties of 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol?
2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol has a molecular weight of 298.19 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol is sourced from PubChem (CID 23889772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).