[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate

C12H16O2 — CID 101095900

IUPAC[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])OC(=O)[C@@H](C)CC)c([2H])c1[2H]
InChIInChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1/i4D,5D,6D,7D,8D,9D2
InChIKeyPTKDIBUNVYIPOD-MRXIQWNLSA-N
MW199.30 g/mol
LogP2.78
Rot. Bonds4

About [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate

[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate (PubChem CID 101095900) has the molecular formula C12H16O2 and a molecular weight of 199.30 g/mol. Its IUPAC name is [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate
PubChem CID101095900
Molecular FormulaC12H16O2
Molecular Weight199.30 g/mol
Exact Mass199.16
IUPAC Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])OC(=O)[C@@H](C)CC)c([2H])c1[2H]
InChIInChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1/i4D,5D,6D,7D,8D,9D2
InChIKeyPTKDIBUNVYIPOD-MRXIQWNLSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2-propylpentyl 2-methylbutanoate
CID 155014190
ethane;ethyl 2-methylbutanoate
CID 144747106
propyl (2R)-2-methylbutanoate
CID 86306230
[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate
CID 70639906
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
but-2-enyl 2-methylbutanoate
CID 3024251
(4-ethoxyphenyl)methyl 2-methylbutanoate
CID 146892900
ethane;methyl (2R)-2-methylbutanoate
CID 143689114

Frequently Asked Questions

What is the IUPAC name of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate?
The IUPAC name of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate (CID 101095900) is [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate?
The canonical SMILES for [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate is [2H]c1c([2H])c([2H])c(C([2H])([2H])OC(=O)[C@@H](C)CC)c([2H])c1[2H].
What is the InChIKey of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate?
The InChIKey is PTKDIBUNVYIPOD-MRXIQWNLSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1/i4D,5D,6D,7D,8D,9D2.
What are the key properties of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate?
[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate has a molecular weight of 199.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 101095900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).