(4-methyl-1,7-ditritioheptan-4-yl) acetate

C10H20O2 — CID 163942343

IUPAC(4-methyl-1,7-ditritioheptan-4-yl) acetate
SMILES[3H]CCCC(C)(CCC[3H])OC(C)=O
InChIInChI=1S/C10H20O2/c1-5-7-10(4,8-6-2)12-9(3)11/h5-8H2,1-4H3/i1T,2T
InChIKeyCQYFBPJDXBRRIK-RVQWGROCSA-N
MW176.28 g/mol
LogP2.91
Rot. Bonds7

About (4-methyl-1,7-ditritioheptan-4-yl) acetate

(4-methyl-1,7-ditritioheptan-4-yl) acetate (PubChem CID 163942343) has the molecular formula C10H20O2 and a molecular weight of 176.28 g/mol. Its IUPAC name is (4-methyl-1,7-ditritioheptan-4-yl) acetate.

Molecular Properties

Compound Name(4-methyl-1,7-ditritioheptan-4-yl) acetate
PubChem CID163942343
Molecular FormulaC10H20O2
Molecular Weight176.28 g/mol
Exact Mass176.16
IUPAC Name(4-methyl-1,7-ditritioheptan-4-yl) acetate
SMILES[3H]CCCC(C)(CCC[3H])OC(C)=O
InChIInChI=1S/C10H20O2/c1-5-7-10(4,8-6-2)12-9(3)11/h5-8H2,1-4H3/i1T,2T
InChIKeyCQYFBPJDXBRRIK-RVQWGROCSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylheptan-4-yl acetate
CID 58165665
2,4-dimethyloctan-4-yl acetate
CID 13307726
(6-ethyl-4-methyldecan-4-yl) acetate
CID 87430361
(1-chloro-2-methylbutan-2-yl) acetate
CID 23269035
tert-butyl acetate
CID 159704758
CID 155716432
CID 155716432
2-ethoxypropan-2-yl acetate
CID 19889183
4-methylheptan-4-yl pentanoate
CID 170214074
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
3-methylnon-6-en-3-yl acetate
CID 131887994
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,7-ditritioheptan-4-yl) acetate?
The IUPAC name of (4-methyl-1,7-ditritioheptan-4-yl) acetate (CID 163942343) is (4-methyl-1,7-ditritioheptan-4-yl) acetate.
What is the SMILES notation for (4-methyl-1,7-ditritioheptan-4-yl) acetate?
The canonical SMILES for (4-methyl-1,7-ditritioheptan-4-yl) acetate is [3H]CCCC(C)(CCC[3H])OC(C)=O.
What is the InChIKey of (4-methyl-1,7-ditritioheptan-4-yl) acetate?
The InChIKey is CQYFBPJDXBRRIK-RVQWGROCSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-7-10(4,8-6-2)12-9(3)11/h5-8H2,1-4H3/i1T,2T.
What are the key properties of (4-methyl-1,7-ditritioheptan-4-yl) acetate?
(4-methyl-1,7-ditritioheptan-4-yl) acetate has a molecular weight of 176.28 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,7-ditritioheptan-4-yl) acetate is sourced from PubChem (CID 163942343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).