1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol

C7H10O — CID 118940455

IUPAC1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol
SMILES[2H]C([2H])([2H])C(O)(C#C)C1([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H10O/c1-3-7(2,8)6-4-5-6/h1,6,8H,4-5H2,2H3/i2D3,4D2,5D2,6D
InChIKeyTXBLNDNWPNEHKV-UVFCLWCGSA-N
MW118.20 g/mol
LogP0.78
Rot. Bonds2

About 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol

1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol (PubChem CID 118940455) has the molecular formula C7H10O and a molecular weight of 118.20 g/mol. Its IUPAC name is 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol
PubChem CID118940455
Molecular FormulaC7H10O
Molecular Weight118.20 g/mol
Exact Mass118.12
IUPAC Name1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol
SMILES[2H]C([2H])([2H])C(O)(C#C)C1([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H10O/c1-3-7(2,8)6-4-5-6/h1,6,8H,4-5H2,2H3/i2D3,4D2,5D2,6D
InChIKeyTXBLNDNWPNEHKV-UVFCLWCGSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol?
The IUPAC name of 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol (CID 118940455) is 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol.
What is the SMILES notation for 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol?
The canonical SMILES for 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol is [2H]C([2H])([2H])C(O)(C#C)C1([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol?
The InChIKey is TXBLNDNWPNEHKV-UVFCLWCGSA-N. The full InChI is InChI=1S/C7H10O/c1-3-7(2,8)6-4-5-6/h1,6,8H,4-5H2,2H3/i2D3,4D2,5D2,6D.
What are the key properties of 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol?
1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol has a molecular weight of 118.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol is sourced from PubChem (CID 118940455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).