deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate

C6H12O2 — CID 162343683

IUPACdeuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate
SMILES[2H]OC(=O)C([2H])([2H])C([2H])(C([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/i1D3,2D2,3D2,4D2,5D/hD
InChIKeyIGIDLTISMCAULB-VFUFDSLJSA-N
MW127.23 g/mol
LogP1.51
Rot. Bonds5

About deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate

deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate (PubChem CID 162343683) has the molecular formula C6H12O2 and a molecular weight of 127.23 g/mol. Its IUPAC name is deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate.

Molecular Properties

Compound Namedeuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate
PubChem CID162343683
Molecular FormulaC6H12O2
Molecular Weight127.23 g/mol
Exact Mass127.15
IUPAC Namedeuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate
SMILES[2H]OC(=O)C([2H])([2H])C([2H])(C([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/i1D3,2D2,3D2,4D2,5D/hD
InChIKeyIGIDLTISMCAULB-VFUFDSLJSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate with MolForge

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Related Compounds

(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol
CID 172990148
2,2-dideuterio-3-methylbutanoic acid
CID 10844347
3,3,4,4,4-pentadeuterio-2-oxobutanoic acid
CID 162343609
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959
(3S)-3-amino-3,4,4-trideuteriopentan-2-one
CID 58415750
(3R)-2,2,3-trideuterio-3-hydroxybutanedioic acid
CID 101429368
1-O-deuterio 3-O-ethyl 2,2-dideuteriopropanedioate
CID 155666215
2-amino-4,4,5,5,5-pentadeuteriopentanoic acid
CID 171036198
(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid
CID 58618358
2-amino-N-(1,1,2,2,2-pentadeuterioethyl)propanamide
CID 169433264
2-deuteriopropanoic acid;yttrium
CID 59959349
(2R)-2,3,3,4-tetradeuterio-4-methylpentanoic acid
CID 157418219

Frequently Asked Questions

What is the IUPAC name of deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate?
The IUPAC name of deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate (CID 162343683) is deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate.
What is the SMILES notation for deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate?
The canonical SMILES for deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate is [2H]OC(=O)C([2H])([2H])C([2H])(C([2H])[2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate?
The InChIKey is IGIDLTISMCAULB-VFUFDSLJSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/i1D3,2D2,3D2,4D2,5D/hD.
What are the key properties of deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate?
deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate has a molecular weight of 127.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate is sourced from PubChem (CID 162343683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).