1-deuteriooxybutane-1,1-diol

C4H10O3 — CID 175729995

IUPAC1-deuteriooxybutane-1,1-diol
SMILES[2H]OC(O)(O)CCC
InChIInChI=1S/C4H10O3/c1-2-3-4(5,6)7/h5-7H,2-3H2,1H3/i5D
InChIKeyGTTSNKDQDACYLV-UICOGKGYSA-N
MW107.13 g/mol
LogP-0.58
Rot. Bonds3

About 1-deuteriooxybutane-1,1-diol

1-deuteriooxybutane-1,1-diol (PubChem CID 175729995) has the molecular formula C4H10O3 and a molecular weight of 107.13 g/mol. Its IUPAC name is 1-deuteriooxybutane-1,1-diol.

Molecular Properties

Compound Name1-deuteriooxybutane-1,1-diol
PubChem CID175729995
Molecular FormulaC4H10O3
Molecular Weight107.13 g/mol
Exact Mass107.07
IUPAC Name1-deuteriooxybutane-1,1-diol
SMILES[2H]OC(O)(O)CCC
InChIInChI=1S/C4H10O3/c1-2-3-4(5,6)7/h5-7H,2-3H2,1H3/i5D
InChIKeyGTTSNKDQDACYLV-UICOGKGYSA-N
XLogP-0.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.13
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-deuteriooxybutane-1,1-diol?
The IUPAC name of 1-deuteriooxybutane-1,1-diol (CID 175729995) is 1-deuteriooxybutane-1,1-diol.
What is the SMILES notation for 1-deuteriooxybutane-1,1-diol?
The canonical SMILES for 1-deuteriooxybutane-1,1-diol is [2H]OC(O)(O)CCC.
What is the InChIKey of 1-deuteriooxybutane-1,1-diol?
The InChIKey is GTTSNKDQDACYLV-UICOGKGYSA-N. The full InChI is InChI=1S/C4H10O3/c1-2-3-4(5,6)7/h5-7H,2-3H2,1H3/i5D.
What are the key properties of 1-deuteriooxybutane-1,1-diol?
1-deuteriooxybutane-1,1-diol has a molecular weight of 107.13 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriooxybutane-1,1-diol is sourced from PubChem (CID 175729995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).