1,2,2,4,4-pentadeuteriocyclobutan-1-ol

C4H8O — CID 23270591

IUPAC1,2,2,4,4-pentadeuteriocyclobutan-1-ol
SMILES[2H]C1([2H])CC([2H])([2H])C1([2H])O
InChIInChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2/i2D2,3D2,4D
InChIKeyKTHXBEHDVMTNOH-OOCCYNIISA-N
MW77.14 g/mol
LogP0.53
Rot. Bonds

About 1,2,2,4,4-pentadeuteriocyclobutan-1-ol

1,2,2,4,4-pentadeuteriocyclobutan-1-ol (PubChem CID 23270591) has the molecular formula C4H8O and a molecular weight of 77.14 g/mol. Its IUPAC name is 1,2,2,4,4-pentadeuteriocyclobutan-1-ol.

Molecular Properties

Compound Name1,2,2,4,4-pentadeuteriocyclobutan-1-ol
PubChem CID23270591
Molecular FormulaC4H8O
Molecular Weight77.14 g/mol
Exact Mass77.09
IUPAC Name1,2,2,4,4-pentadeuteriocyclobutan-1-ol
SMILES[2H]C1([2H])CC([2H])([2H])C1([2H])O
InChIInChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2/i2D2,3D2,4D
InChIKeyKTHXBEHDVMTNOH-OOCCYNIISA-N
XLogP0.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.14
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,2,6,6-pentadeuteriocyclohexane-1,4-diol
CID 23270698
2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;hydrochloride
CID 171394746
3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylic acid
CID 118451416
2,2,3,4,4,5,5,6,6-nonadeuteriopiperidin-3-ol
CID 118260430
1,2,2,5,5-pentadeuteriocyclopentane-1-carbaldehyde
CID 118229883
cis-(1R,3S)-cyclohexane-1,3-diol
CID 6432741
trans-(1R,3R)-cyclohexane-1,3-diol
CID 6950744
1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentane-1-carboxylic acid
CID 59608580
1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol
CID 141475709
cyclobutanol;cyclopropanol
CID 175019048
cis-(1S,3R)-cyclooctane-1,3-diol
CID 59075450
cis-(1S,3R)-cyclohexane-1,3-diol;copper
CID 68514238

Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,4-pentadeuteriocyclobutan-1-ol?
The IUPAC name of 1,2,2,4,4-pentadeuteriocyclobutan-1-ol (CID 23270591) is 1,2,2,4,4-pentadeuteriocyclobutan-1-ol.
What is the SMILES notation for 1,2,2,4,4-pentadeuteriocyclobutan-1-ol?
The canonical SMILES for 1,2,2,4,4-pentadeuteriocyclobutan-1-ol is [2H]C1([2H])CC([2H])([2H])C1([2H])O.
What is the InChIKey of 1,2,2,4,4-pentadeuteriocyclobutan-1-ol?
The InChIKey is KTHXBEHDVMTNOH-OOCCYNIISA-N. The full InChI is InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2/i2D2,3D2,4D.
What are the key properties of 1,2,2,4,4-pentadeuteriocyclobutan-1-ol?
1,2,2,4,4-pentadeuteriocyclobutan-1-ol has a molecular weight of 77.14 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,4-pentadeuteriocyclobutan-1-ol is sourced from PubChem (CID 23270591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).