propan-2-ol;(4-propoxyphenyl)boronic acid

C12H21BO4 — CID 159466801

IUPACpropan-2-ol;(4-propoxyphenyl)boronic acid
SMILESCC(C)O.CCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO3.C3H8O/c1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-3(2)4/h3-6,11-12H,2,7H2,1H3;3-4H,1-2H3
InChIKeyLVHCVXPOXIJQIL-UHFFFAOYSA-N
MW240.11 g/mol
LogP0.54
Rot. Bonds4

About propan-2-ol;(4-propoxyphenyl)boronic acid

propan-2-ol;(4-propoxyphenyl)boronic acid (PubChem CID 159466801) has the molecular formula C12H21BO4 and a molecular weight of 240.11 g/mol. Its IUPAC name is propan-2-ol;(4-propoxyphenyl)boronic acid.

Molecular Properties

Compound Namepropan-2-ol;(4-propoxyphenyl)boronic acid
PubChem CID159466801
Molecular FormulaC12H21BO4
Molecular Weight240.11 g/mol
Exact Mass240.15
IUPAC Namepropan-2-ol;(4-propoxyphenyl)boronic acid
SMILESCC(C)O.CCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO3.C3H8O/c1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-3(2)4/h3-6,11-12H,2,7H2,1H3;3-4H,1-2H3
InChIKeyLVHCVXPOXIJQIL-UHFFFAOYSA-N
XLogP0.54
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
CID 132525851
[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid
CID 103489571
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
CID 107754401
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401
3-methyl-1-(4-propoxyphenyl)butane-1,2-diol
CID 103456682
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
1-propan-2-yloxy-4-propoxybenzene
CID 57276091

Frequently Asked Questions

What is the IUPAC name of propan-2-ol;(4-propoxyphenyl)boronic acid?
The IUPAC name of propan-2-ol;(4-propoxyphenyl)boronic acid (CID 159466801) is propan-2-ol;(4-propoxyphenyl)boronic acid.
What is the SMILES notation for propan-2-ol;(4-propoxyphenyl)boronic acid?
The canonical SMILES for propan-2-ol;(4-propoxyphenyl)boronic acid is CC(C)O.CCCOc1ccc(B(O)O)cc1.
What is the InChIKey of propan-2-ol;(4-propoxyphenyl)boronic acid?
The InChIKey is LVHCVXPOXIJQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO3.C3H8O/c1-2-7-13-9-5-3-8(4-6-9)10(11)12;1-3(2)4/h3-6,11-12H,2,7H2,1H3;3-4H,1-2H3.
What are the key properties of propan-2-ol;(4-propoxyphenyl)boronic acid?
propan-2-ol;(4-propoxyphenyl)boronic acid has a molecular weight of 240.11 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-ol;(4-propoxyphenyl)boronic acid is sourced from PubChem (CID 159466801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).