1-(1,2,2-trideuterioethenoxy)butane

C6H12O — CID 134967879

IUPAC1-(1,2,2-trideuterioethenoxy)butane
SMILES[2H]C([2H])=C([2H])OCCCC
InChIInChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3/i2D2,4D
InChIKeyUZKWTJUDCOPSNM-OVLJBECYSA-N
MW103.18 g/mol
LogP1.95
Rot. Bonds4

About 1-(1,2,2-trideuterioethenoxy)butane

1-(1,2,2-trideuterioethenoxy)butane (PubChem CID 134967879) has the molecular formula C6H12O and a molecular weight of 103.18 g/mol. Its IUPAC name is 1-(1,2,2-trideuterioethenoxy)butane.

Molecular Properties

Compound Name1-(1,2,2-trideuterioethenoxy)butane
PubChem CID134967879
Molecular FormulaC6H12O
Molecular Weight103.18 g/mol
Exact Mass103.11
IUPAC Name1-(1,2,2-trideuterioethenoxy)butane
SMILES[2H]C([2H])=C([2H])OCCCC
InChIInChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3/i2D2,4D
InChIKeyUZKWTJUDCOPSNM-OVLJBECYSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl vinyl ether
CID 8023
Butyl vinyl ether
CID 8108
Vinyl isobutyl ether
CID 7992
Propane, 2-(ethenyloxy)-
CID 13557
Propyl vinyl ether
CID 69815
Ethene, 1,2-diethoxy-
CID 3032654
Ethylene, 1,2-dibutoxy-
CID 3033577
1-(Ethenyloxy)pentane
CID 21459
Vinylisopentyl ether
CID 142381
1,2-Dimethoxyethylene
CID 637927
2-(Ethenyloxy)butane
CID 13172912
(Z)-1,2-dimethoxyethene
CID 5463474

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2-trideuterioethenoxy)butane?
The IUPAC name of 1-(1,2,2-trideuterioethenoxy)butane (CID 134967879) is 1-(1,2,2-trideuterioethenoxy)butane.
What is the SMILES notation for 1-(1,2,2-trideuterioethenoxy)butane?
The canonical SMILES for 1-(1,2,2-trideuterioethenoxy)butane is [2H]C([2H])=C([2H])OCCCC.
What is the InChIKey of 1-(1,2,2-trideuterioethenoxy)butane?
The InChIKey is UZKWTJUDCOPSNM-OVLJBECYSA-N. The full InChI is InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3/i2D2,4D.
What are the key properties of 1-(1,2,2-trideuterioethenoxy)butane?
1-(1,2,2-trideuterioethenoxy)butane has a molecular weight of 103.18 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trideuterioethenoxy)butane is sourced from PubChem (CID 134967879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).