(4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)

C63H126O9 — CID 159540078

IUPAC(4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)
SMILESCC(=O)CCC(C)C.CC(=O)CCC(C)C.CC(=O)CCC(C)C.[2H]C(CC(C)=O)C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H][C@@H](CC(C)=O)C(C)C.[2H][C@H](CC(C)=O)C(C)C
InChIInChI=1S/9C7H14O/c9*1-6(2)4-5-7(3)8/h9*6H,4-5H2,1-3H3/i3*4D2,5D2;3*4D;;;/t;;;2*4-;;;;/m...10..../s1
InChIKeyMEBXFPYFVBDPKZ-BLPRIZLGSA-N
MW1042.78 g/mol
LogP18.10
Rot. Bonds27

About (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)

(4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one) (PubChem CID 159540078) has the molecular formula C63H126O9 and a molecular weight of 1042.78 g/mol. Its IUPAC name is (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one).

Molecular Properties

Compound Name(4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)
PubChem CID159540078
Molecular FormulaC63H126O9
Molecular Weight1042.78 g/mol
Exact Mass1042.03
IUPAC Name(4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)
SMILESCC(=O)CCC(C)C.CC(=O)CCC(C)C.CC(=O)CCC(C)C.[2H]C(CC(C)=O)C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H][C@@H](CC(C)=O)C(C)C.[2H][C@H](CC(C)=O)C(C)C
InChIInChI=1S/9C7H14O/c9*1-6(2)4-5-7(3)8/h9*6H,4-5H2,1-3H3/i3*4D2,5D2;3*4D;;;/t;;;2*4-;;;;/m...10..../s1
InChIKeyMEBXFPYFVBDPKZ-BLPRIZLGSA-N
XLogP18.10
TPSA153.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.78
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one) with MolForge

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Related Compounds

3,3,4,4-tetradeuterio-5-methylhexan-2-one
CID 158019500
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
(5S)-5-hydroxyhexan-2-one
CID 11491928
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
5-(hydroxymethyl)-6-methylheptan-2-one
CID 101348452
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
ethyl pentanoate;5-methylhexan-2-one
CID 19772684
N-hydroxy-N'-(5-oxohexan-2-yl)methanimidamide
CID 87662257
14-methylpentadecane-2,8-dione
CID 159096890
(5S)-5,6,7-trihydroxyheptan-2-one
CID 139447202
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174

Frequently Asked Questions

What is the IUPAC name of (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)?
The IUPAC name of (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one) (CID 159540078) is (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one).
What is the SMILES notation for (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)?
The canonical SMILES for (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one) is CC(=O)CCC(C)C.CC(=O)CCC(C)C.CC(=O)CCC(C)C.[2H]C(CC(C)=O)C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H]C([2H])(C(C)=O)C([2H])([2H])C(C)C.[2H][C@@H](CC(C)=O)C(C)C.[2H][C@H](CC(C)=O)C(C)C.
What is the InChIKey of (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)?
The InChIKey is MEBXFPYFVBDPKZ-BLPRIZLGSA-N. The full InChI is InChI=1S/9C7H14O/c9*1-6(2)4-5-7(3)8/h9*6H,4-5H2,1-3H3/i3*4D2,5D2;3*4D;;;/t;;;2*4-;;;;/m...10..../s1.
What are the key properties of (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)?
(4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one) has a molecular weight of 1042.78 g/mol, XLogP of 18.10, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one) is sourced from PubChem (CID 159540078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).