3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid

C13H23BO4 — CID 140651366

IUPAC3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C2CCCCC2B(O)O)C1
InChIInChI=1S/C13H23BO4/c15-13(16)10-5-3-4-9(8-10)11-6-1-2-7-12(11)14(17)18/h9-12,17-18H,1-8H2,(H,15,16)
InChIKeyAWRKVUZEZJPQEE-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.91
Rot. Bonds3

About 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid

3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 140651366) has the molecular formula C13H23BO4 and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID140651366
Molecular FormulaC13H23BO4
Molecular Weight254.13 g/mol
Exact Mass254.17
IUPAC Name3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C2CCCCC2B(O)O)C1
InChIInChI=1S/C13H23BO4/c15-13(16)10-5-3-4-9(8-10)11-6-1-2-7-12(11)14(17)18/h9-12,17-18H,1-8H2,(H,15,16)
InChIKeyAWRKVUZEZJPQEE-UHFFFAOYSA-N
XLogP1.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid
CID 178190225
trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid
CID 131191694
(1R,2R,6S)-bicyclo[4.1.0]heptane-2-carboxylic acid
CID 14143356
cyclopentanecarboxylic acid
CID 18840
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
2-cyclononylcyclohexane-1,4-dicarboxylic acid
CID 139878534
3-bromocyclohexane-1-carboxylic acid;indigane
CID 173230710
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid;manganese
CID 70185276
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
3-(5-cyclopropyl-1,2,4-oxadiazolidin-3-yl)cyclohexane-1-carboxylic acid
CID 177099597

Frequently Asked Questions

What is the IUPAC name of 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid (CID 140651366) is 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C2CCCCC2B(O)O)C1.
What is the InChIKey of 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is AWRKVUZEZJPQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BO4/c15-13(16)10-5-3-4-9(8-10)11-6-1-2-7-12(11)14(17)18/h9-12,17-18H,1-8H2,(H,15,16).
What are the key properties of 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid?
3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 254.13 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140651366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).