1-deuteriooxybutane

C4H10O — CID 20836

IUPAC1-deuteriooxybutane
SMILES[2H]OCCCC
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i5D
InChIKeyLRHPLDYGYMQRHN-UICOGKGYSA-N
MW75.13 g/mol
LogP0.78
Rot. Bonds3

About 1-deuteriooxybutane

1-deuteriooxybutane (PubChem CID 20836) has the molecular formula C4H10O and a molecular weight of 75.13 g/mol. Its IUPAC name is 1-deuteriooxybutane.

Molecular Properties

Compound Name1-deuteriooxybutane
PubChem CID20836
Molecular FormulaC4H10O
Molecular Weight75.13 g/mol
Exact Mass75.08
IUPAC Name1-deuteriooxybutane
SMILES[2H]OCCCC
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i5D
InChIKeyLRHPLDYGYMQRHN-UICOGKGYSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50075.13
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-deuteriooxybutane?
The IUPAC name of 1-deuteriooxybutane (CID 20836) is 1-deuteriooxybutane.
What is the SMILES notation for 1-deuteriooxybutane?
The canonical SMILES for 1-deuteriooxybutane is [2H]OCCCC.
What is the InChIKey of 1-deuteriooxybutane?
The InChIKey is LRHPLDYGYMQRHN-UICOGKGYSA-N. The full InChI is InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i5D.
What are the key properties of 1-deuteriooxybutane?
1-deuteriooxybutane has a molecular weight of 75.13 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriooxybutane is sourced from PubChem (CID 20836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).