3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol

C16H31BO4 — CID 131720874

IUPAC3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
SMILESC=C(CC)C(C)B(O)O.CC1(O)CCC2C[C@]1(O)C2(C)C
InChIInChI=1S/C10H18O2.C6H13BO2/c1-8(2)7-4-5-9(3,11)10(8,12)6-7;1-4-5(2)6(3)7(8)9/h7,11-12H,4-6H2,1-3H3;6,8-9H,2,4H2,1,3H3/t7?,9?,10-;/m0./s1
InChIKeyDBLBCCUFDIRFAS-UZTBBJOZSA-N
MW298.23 g/mol
LogP2.12
Rot. Bonds3

About 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol

3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol (PubChem CID 131720874) has the molecular formula C16H31BO4 and a molecular weight of 298.23 g/mol. Its IUPAC name is 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol.

Molecular Properties

Compound Name3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
PubChem CID131720874
Molecular FormulaC16H31BO4
Molecular Weight298.23 g/mol
Exact Mass298.23
IUPAC Name3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
SMILESC=C(CC)C(C)B(O)O.CC1(O)CCC2C[C@]1(O)C2(C)C
InChIInChI=1S/C10H18O2.C6H13BO2/c1-8(2)7-4-5-9(3,11)10(8,12)6-7;1-4-5(2)6(3)7(8)9/h7,11-12H,4-6H2,1-3H3;6,8-9H,2,4H2,1,3H3/t7?,9?,10-;/m0./s1
InChIKeyDBLBCCUFDIRFAS-UZTBBJOZSA-N
XLogP2.12
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.12
H-Bond Donors ≤ 54
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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Related Compounds

bromomethylboronic acid;2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol
CID 66848286
(1-amino-3-methylbutyl)-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
CID 141342684
(1R,3R,6S,7R,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,7-diol
CID 15484337
(1R,2R,4S)-2-[(2R)-2-hydroxypropyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10878485
(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 102183355
2-ethyl-1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane
CID 21014915
1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
CID 154226343
1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 2-methylprop-2-enoate
CID 146210315
1-methyl-2-[4-methyl-5-(2,2,3,3-tetramethylcyclopentyl)pent-1-en-2-yl]pyrrolidine
CID 166922006
2-(1-adamantyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 141298497
2-(ethenoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 141259817
2-(hydroxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10130254

Frequently Asked Questions

What is the IUPAC name of 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol?
The IUPAC name of 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol (CID 131720874) is 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol.
What is the SMILES notation for 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol?
The canonical SMILES for 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol is C=C(CC)C(C)B(O)O.CC1(O)CCC2C[C@]1(O)C2(C)C.
What is the InChIKey of 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol?
The InChIKey is DBLBCCUFDIRFAS-UZTBBJOZSA-N. The full InChI is InChI=1S/C10H18O2.C6H13BO2/c1-8(2)7-4-5-9(3,11)10(8,12)6-7;1-4-5(2)6(3)7(8)9/h7,11-12H,4-6H2,1-3H3;6,8-9H,2,4H2,1,3H3/t7?,9?,10-;/m0./s1.
What are the key properties of 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol?
3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol has a molecular weight of 298.23 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepentan-2-ylboronic acid;(1S)-2,6,6-trimethylbicyclo[3.1.1]heptane-1,2-diol is sourced from PubChem (CID 131720874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).