6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one

C9H14O2 — CID 100945101

IUPAC6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one
SMILES[2H]C1CCCC(O)(CC=C)C1=O
InChIInChI=1S/C9H14O2/c1-2-6-9(11)7-4-3-5-8(9)10/h2,11H,1,3-7H2/i5D
InChIKeyPJXLKTZTKISRPE-UICOGKGYSA-N
MW155.22 g/mol
LogP1.44
Rot. Bonds2

About 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one

6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one (PubChem CID 100945101) has the molecular formula C9H14O2 and a molecular weight of 155.22 g/mol. Its IUPAC name is 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one
PubChem CID100945101
Molecular FormulaC9H14O2
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one
SMILES[2H]C1CCCC(O)(CC=C)C1=O
InChIInChI=1S/C9H14O2/c1-2-6-9(11)7-4-3-5-8(9)10/h2,11H,1,3-7H2/i5D
InChIKeyPJXLKTZTKISRPE-UICOGKGYSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one (CID 100945101) is 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one is [2H]C1CCCC(O)(CC=C)C1=O.
What is the InChIKey of 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one?
The InChIKey is PJXLKTZTKISRPE-UICOGKGYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-6-9(11)7-4-3-5-8(9)10/h2,11H,1,3-7H2/i5D.
What are the key properties of 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one?
6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one has a molecular weight of 155.22 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-2-hydroxy-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 100945101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).