4-deuterio-3-hydroxycyclohex-2-en-1-one

C6H8O2 — CID 175870689

IUPAC4-deuterio-3-hydroxycyclohex-2-en-1-one
SMILES[2H]C1CCC(=O)C=C1O
InChIInChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2/i2D
InChIKeyFXYSLMWUJOJBBA-VMNATFBRSA-N
MW113.13 g/mol
LogP1.18
Rot. Bonds

About 4-deuterio-3-hydroxycyclohex-2-en-1-one

4-deuterio-3-hydroxycyclohex-2-en-1-one (PubChem CID 175870689) has the molecular formula C6H8O2 and a molecular weight of 113.13 g/mol. Its IUPAC name is 4-deuterio-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4-deuterio-3-hydroxycyclohex-2-en-1-one
PubChem CID175870689
Molecular FormulaC6H8O2
Molecular Weight113.13 g/mol
Exact Mass113.06
IUPAC Name4-deuterio-3-hydroxycyclohex-2-en-1-one
SMILES[2H]C1CCC(=O)C=C1O
InChIInChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2/i2D
InChIKeyFXYSLMWUJOJBBA-VMNATFBRSA-N
XLogP1.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.13
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 4-deuterio-3-hydroxycyclohex-2-en-1-one (CID 175870689) is 4-deuterio-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 4-deuterio-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 4-deuterio-3-hydroxycyclohex-2-en-1-one is [2H]C1CCC(=O)C=C1O.
What is the InChIKey of 4-deuterio-3-hydroxycyclohex-2-en-1-one?
The InChIKey is FXYSLMWUJOJBBA-VMNATFBRSA-N. The full InChI is InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2/i2D.
What are the key properties of 4-deuterio-3-hydroxycyclohex-2-en-1-one?
4-deuterio-3-hydroxycyclohex-2-en-1-one has a molecular weight of 113.13 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 175870689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).