(2E)-1-hydroxy-6-methyl-2-pentylideneborepane

C12H23BO — CID 134978892

IUPAC(2E)-1-hydroxy-6-methyl-2-pentylideneborepane
SMILESCCCC/C=C1/CCCC(C)CB1O
InChIInChI=1S/C12H23BO/c1-3-4-5-8-12-9-6-7-11(2)10-13(12)14/h8,11,14H,3-7,9-10H2,1-2H3/b12-8-
InChIKeyKROBQLKXRYIMDE-WQLSENKSSA-N
MW194.13 g/mol
LogP3.45
Rot. Bonds3

About (2E)-1-hydroxy-6-methyl-2-pentylideneborepane

(2E)-1-hydroxy-6-methyl-2-pentylideneborepane (PubChem CID 134978892) has the molecular formula C12H23BO and a molecular weight of 194.13 g/mol. Its IUPAC name is (2E)-1-hydroxy-6-methyl-2-pentylideneborepane.

Molecular Properties

Compound Name(2E)-1-hydroxy-6-methyl-2-pentylideneborepane
PubChem CID134978892
Molecular FormulaC12H23BO
Molecular Weight194.13 g/mol
Exact Mass194.18
IUPAC Name(2E)-1-hydroxy-6-methyl-2-pentylideneborepane
SMILESCCCC/C=C1/CCCC(C)CB1O
InChIInChI=1S/C12H23BO/c1-3-4-5-8-12-9-6-7-11(2)10-13(12)14/h8,11,14H,3-7,9-10H2,1-2H3/b12-8-
InChIKeyKROBQLKXRYIMDE-WQLSENKSSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-hydroxy-6-methyl-2-pentylideneborepane?
The IUPAC name of (2E)-1-hydroxy-6-methyl-2-pentylideneborepane (CID 134978892) is (2E)-1-hydroxy-6-methyl-2-pentylideneborepane.
What is the SMILES notation for (2E)-1-hydroxy-6-methyl-2-pentylideneborepane?
The canonical SMILES for (2E)-1-hydroxy-6-methyl-2-pentylideneborepane is CCCC/C=C1/CCCC(C)CB1O.
What is the InChIKey of (2E)-1-hydroxy-6-methyl-2-pentylideneborepane?
The InChIKey is KROBQLKXRYIMDE-WQLSENKSSA-N. The full InChI is InChI=1S/C12H23BO/c1-3-4-5-8-12-9-6-7-11(2)10-13(12)14/h8,11,14H,3-7,9-10H2,1-2H3/b12-8-.
What are the key properties of (2E)-1-hydroxy-6-methyl-2-pentylideneborepane?
(2E)-1-hydroxy-6-methyl-2-pentylideneborepane has a molecular weight of 194.13 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-hydroxy-6-methyl-2-pentylideneborepane is sourced from PubChem (CID 134978892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).