(4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one

C9H14O2 — CID 156775240

IUPAC(4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one
SMILES[2H]C([2H])([2H])C(O)([C@H]1C=CC(=O)CC1)C([2H])([2H])[2H]
InChIInChI=1S/C9H14O2/c1-9(2,11)7-3-5-8(10)6-4-7/h3,5,7,11H,4,6H2,1-2H3/t7-/m0/s1/i1D3,2D3
InChIKeyITTRYVOVDFQLER-HRHRGYCUSA-N
MW160.25 g/mol
LogP1.29
Rot. Bonds3

About (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one

(4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one (PubChem CID 156775240) has the molecular formula C9H14O2 and a molecular weight of 160.25 g/mol. Its IUPAC name is (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one
PubChem CID156775240
Molecular FormulaC9H14O2
Molecular Weight160.25 g/mol
Exact Mass160.14
IUPAC Name(4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one
SMILES[2H]C([2H])([2H])C(O)([C@H]1C=CC(=O)CC1)C([2H])([2H])[2H]
InChIInChI=1S/C9H14O2/c1-9(2,11)7-3-5-8(10)6-4-7/h3,5,7,11H,4,6H2,1-2H3/t7-/m0/s1/i1D3,2D3
InChIKeyITTRYVOVDFQLER-HRHRGYCUSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one (CID 156775240) is (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one is [2H]C([2H])([2H])C(O)([C@H]1C=CC(=O)CC1)C([2H])([2H])[2H].
What is the InChIKey of (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The InChIKey is ITTRYVOVDFQLER-HRHRGYCUSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2,11)7-3-5-8(10)6-4-7/h3,5,7,11H,4,6H2,1-2H3/t7-/m0/s1/i1D3,2D3.
What are the key properties of (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one?
(4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one has a molecular weight of 160.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 156775240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).