1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol

C8H18O — CID 90470954

IUPAC1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])O)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D
InChIKeyYIWUKEYIRIRTPP-MMDJZGHJSA-N
MW147.33 g/mol
LogP2.20
Rot. Bonds7

About 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol

1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol (PubChem CID 90470954) has the molecular formula C8H18O and a molecular weight of 147.33 g/mol. Its IUPAC name is 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol.

Molecular Properties

Compound Name1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol
PubChem CID90470954
Molecular FormulaC8H18O
Molecular Weight147.33 g/mol
Exact Mass147.24
IUPAC Name1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])O)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D
InChIKeyYIWUKEYIRIRTPP-MMDJZGHJSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol?
The IUPAC name of 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol (CID 90470954) is 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol.
What is the SMILES notation for 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol?
The canonical SMILES for 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])O)C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol?
The InChIKey is YIWUKEYIRIRTPP-MMDJZGHJSA-N. The full InChI is InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D.
What are the key properties of 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol?
1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol has a molecular weight of 147.33 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol is sourced from PubChem (CID 90470954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).