1,1,2,2,3-pentadeuteriobutan-1-ol

C4H10O — CID 140879138

IUPAC1,1,2,2,3-pentadeuteriobutan-1-ol
SMILES[2H]C(C)C([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i2D,3D2,4D2
InChIKeyLRHPLDYGYMQRHN-DEGKJAQXSA-N
MW79.15 g/mol
LogP0.78
Rot. Bonds2

About 1,1,2,2,3-pentadeuteriobutan-1-ol

1,1,2,2,3-pentadeuteriobutan-1-ol (PubChem CID 140879138) has the molecular formula C4H10O and a molecular weight of 79.15 g/mol. Its IUPAC name is 1,1,2,2,3-pentadeuteriobutan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3-pentadeuteriobutan-1-ol
PubChem CID140879138
Molecular FormulaC4H10O
Molecular Weight79.15 g/mol
Exact Mass79.10
IUPAC Name1,1,2,2,3-pentadeuteriobutan-1-ol
SMILES[2H]C(C)C([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i2D,3D2,4D2
InChIKeyLRHPLDYGYMQRHN-DEGKJAQXSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.15
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 101266014
1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol
CID 173037672
2,2,3,3-tetradeuteriopentan-1-ol
CID 159796490
sodium;ethanol;selanide
CID 175218032
ethanol;tungsten;hydrochloride
CID 87517624
3,3-dideuteriopentan-1-ol
CID 23271014
methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate
CID 89368745
sodium;ethanol;hydride;selane
CID 174831539
ethanol;niobium(5+);tantalum(5+);tungsten;tetradecachloride
CID 159088382
sodium;propan-1-ol;iodide
CID 174317067
methane;bis(propan-1-ol);tungsten
CID 161195602
2-deuteriopropan-1-amine
CID 164969480

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3-pentadeuteriobutan-1-ol?
The IUPAC name of 1,1,2,2,3-pentadeuteriobutan-1-ol (CID 140879138) is 1,1,2,2,3-pentadeuteriobutan-1-ol.
What is the SMILES notation for 1,1,2,2,3-pentadeuteriobutan-1-ol?
The canonical SMILES for 1,1,2,2,3-pentadeuteriobutan-1-ol is [2H]C(C)C([2H])([2H])C([2H])([2H])O.
What is the InChIKey of 1,1,2,2,3-pentadeuteriobutan-1-ol?
The InChIKey is LRHPLDYGYMQRHN-DEGKJAQXSA-N. The full InChI is InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i2D,3D2,4D2.
What are the key properties of 1,1,2,2,3-pentadeuteriobutan-1-ol?
1,1,2,2,3-pentadeuteriobutan-1-ol has a molecular weight of 79.15 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentadeuteriobutan-1-ol is sourced from PubChem (CID 140879138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).