2-deuterio-3,3-dimethylbutanal

C6H12O — CID 175833370

IUPAC2-deuterio-3,3-dimethylbutanal
SMILES[2H]C(C=O)C(C)(C)C
InChIInChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/i4D
InChIKeyLTNUSYNQZJZUSY-QYKNYGDISA-N
MW101.17 g/mol
LogP1.62
Rot. Bonds1

About 2-deuterio-3,3-dimethylbutanal

2-deuterio-3,3-dimethylbutanal (PubChem CID 175833370) has the molecular formula C6H12O and a molecular weight of 101.17 g/mol. Its IUPAC name is 2-deuterio-3,3-dimethylbutanal.

Molecular Properties

Compound Name2-deuterio-3,3-dimethylbutanal
PubChem CID175833370
Molecular FormulaC6H12O
Molecular Weight101.17 g/mol
Exact Mass101.10
IUPAC Name2-deuterio-3,3-dimethylbutanal
SMILES[2H]C(C=O)C(C)(C)C
InChIInChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/i4D
InChIKeyLTNUSYNQZJZUSY-QYKNYGDISA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-3,3-dimethylbutanal?
The IUPAC name of 2-deuterio-3,3-dimethylbutanal (CID 175833370) is 2-deuterio-3,3-dimethylbutanal.
What is the SMILES notation for 2-deuterio-3,3-dimethylbutanal?
The canonical SMILES for 2-deuterio-3,3-dimethylbutanal is [2H]C(C=O)C(C)(C)C.
What is the InChIKey of 2-deuterio-3,3-dimethylbutanal?
The InChIKey is LTNUSYNQZJZUSY-QYKNYGDISA-N. The full InChI is InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/i4D.
What are the key properties of 2-deuterio-3,3-dimethylbutanal?
2-deuterio-3,3-dimethylbutanal has a molecular weight of 101.17 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-3,3-dimethylbutanal is sourced from PubChem (CID 175833370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).