4-(2,2-dideuterio-4,4-dimethylpentyl)oxane

C12H24O — CID 118901717

IUPAC4-(2,2-dideuterio-4,4-dimethylpentyl)oxane
SMILES[2H]C([2H])(CC1CCOCC1)CC(C)(C)C
InChIInChI=1S/C12H24O/c1-12(2,3)8-4-5-11-6-9-13-10-7-11/h11H,4-10H2,1-3H3/i4D2
InChIKeyMVIHINVAQRWNLU-APZFVMQVSA-N
MW186.34 g/mol
LogP3.63
Rot. Bonds3

About 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane

4-(2,2-dideuterio-4,4-dimethylpentyl)oxane (PubChem CID 118901717) has the molecular formula C12H24O and a molecular weight of 186.34 g/mol. Its IUPAC name is 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane.

Molecular Properties

Compound Name4-(2,2-dideuterio-4,4-dimethylpentyl)oxane
PubChem CID118901717
Molecular FormulaC12H24O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name4-(2,2-dideuterio-4,4-dimethylpentyl)oxane
SMILES[2H]C([2H])(CC1CCOCC1)CC(C)(C)C
InChIInChI=1S/C12H24O/c1-12(2,3)8-4-5-11-6-9-13-10-7-11/h11H,4-10H2,1-3H3/i4D2
InChIKeyMVIHINVAQRWNLU-APZFVMQVSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane?
The IUPAC name of 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane (CID 118901717) is 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane.
What is the SMILES notation for 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane?
The canonical SMILES for 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane is [2H]C([2H])(CC1CCOCC1)CC(C)(C)C.
What is the InChIKey of 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane?
The InChIKey is MVIHINVAQRWNLU-APZFVMQVSA-N. The full InChI is InChI=1S/C12H24O/c1-12(2,3)8-4-5-11-6-9-13-10-7-11/h11H,4-10H2,1-3H3/i4D2.
What are the key properties of 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane?
4-(2,2-dideuterio-4,4-dimethylpentyl)oxane has a molecular weight of 186.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dideuterio-4,4-dimethylpentyl)oxane is sourced from PubChem (CID 118901717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).