(2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid

C10H21BO4 — CID 123349750

IUPAC(2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid
SMILESC=C(C)CCC(C)(OB(O)O)C(C)(C)O
InChIInChI=1S/C10H21BO4/c1-8(2)6-7-10(5,9(3,4)12)15-11(13)14/h12-14H,1,6-7H2,2-5H3
InChIKeyIDZMOOQGHMRZLE-UHFFFAOYSA-N
MW216.09 g/mol
LogP0.86
Rot. Bonds6

About (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid

(2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid (PubChem CID 123349750) has the molecular formula C10H21BO4 and a molecular weight of 216.09 g/mol. Its IUPAC name is (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid.

Molecular Properties

Compound Name(2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid
PubChem CID123349750
Molecular FormulaC10H21BO4
Molecular Weight216.09 g/mol
Exact Mass216.15
IUPAC Name(2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid
SMILESC=C(C)CCC(C)(OB(O)O)C(C)(C)O
InChIInChI=1S/C10H21BO4/c1-8(2)6-7-10(5,9(3,4)12)15-11(13)14/h12-14H,1,6-7H2,2-5H3
InChIKeyIDZMOOQGHMRZLE-UHFFFAOYSA-N
XLogP0.86
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid?
The IUPAC name of (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid (CID 123349750) is (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid.
What is the SMILES notation for (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid?
The canonical SMILES for (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid is C=C(C)CCC(C)(OB(O)O)C(C)(C)O.
What is the InChIKey of (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid?
The InChIKey is IDZMOOQGHMRZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO4/c1-8(2)6-7-10(5,9(3,4)12)15-11(13)14/h12-14H,1,6-7H2,2-5H3.
What are the key properties of (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid?
(2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid has a molecular weight of 216.09 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,3,6-trimethylhept-6-en-3-yl)oxyboronic acid is sourced from PubChem (CID 123349750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).