[(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol

C7H12O — CID 130694554

IUPAC[(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol
SMILESC[C@@]12C[C@]1(C)C2CO
InChIInChI=1S/C7H12O/c1-6-4-7(6,2)5(6)3-8/h5,8H,3-4H2,1-2H3/t5?,6-,7+
InChIKeyAZSHKJCEERYASX-DGUCWDHESA-N
MW112.17 g/mol
LogP1.02
Rot. Bonds1

About [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol

[(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol (PubChem CID 130694554) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol.

Molecular Properties

Compound Name[(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol
PubChem CID130694554
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name[(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol
SMILESC[C@@]12C[C@]1(C)C2CO
InChIInChI=1S/C7H12O/c1-6-4-7(6,2)5(6)3-8/h5,8H,3-4H2,1-2H3/t5?,6-,7+
InChIKeyAZSHKJCEERYASX-DGUCWDHESA-N
XLogP1.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(6-ethyl-2,2-dimethylspiro[2.4]heptan-1-yl)methanol
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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol?
The IUPAC name of [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol (CID 130694554) is [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol.
What is the SMILES notation for [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol?
The canonical SMILES for [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol is C[C@@]12C[C@]1(C)C2CO.
What is the InChIKey of [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol?
The InChIKey is AZSHKJCEERYASX-DGUCWDHESA-N. The full InChI is InChI=1S/C7H12O/c1-6-4-7(6,2)5(6)3-8/h5,8H,3-4H2,1-2H3/t5?,6-,7+.
What are the key properties of [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol?
[(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol has a molecular weight of 112.17 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1,3-dimethyl-2-bicyclo[1.1.0]butanyl]methanol is sourced from PubChem (CID 130694554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).