2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol

C8H18O — CID 10057563

IUPAC2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C(CO)CCCC
InChIInChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/i2D3,4D2
InChIKeyYIWUKEYIRIRTPP-PVGOWFQYSA-N
MW135.26 g/mol
LogP2.20
Rot. Bonds6

About 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol

2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol (PubChem CID 10057563) has the molecular formula C8H18O and a molecular weight of 135.26 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol
PubChem CID10057563
Molecular FormulaC8H18O
Molecular Weight135.26 g/mol
Exact Mass135.17
IUPAC Name2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C(CO)CCCC
InChIInChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/i2D3,4D2
InChIKeyYIWUKEYIRIRTPP-PVGOWFQYSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol?
The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol (CID 10057563) is 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol.
What is the SMILES notation for 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol?
The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol is [2H]C([2H])([2H])C([2H])([2H])C(CO)CCCC.
What is the InChIKey of 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol?
The InChIKey is YIWUKEYIRIRTPP-PVGOWFQYSA-N. The full InChI is InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/i2D3,4D2.
What are the key properties of 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol?
2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol has a molecular weight of 135.26 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol is sourced from PubChem (CID 10057563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).