(2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one

C12H20O2 — CID 58661612

IUPAC(2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one
SMILES[2H]C([2H])=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)CCC1C
InChIInChI=1S/C12H20O2/c1-4-5-9(3)12(14)11-8(2)6-7-10(11)13/h4,8-9,11-12,14H,1,5-7H2,2-3H3/t8?,9-,11-,12-/m1/s1/i1D2
InChIKeyOJHYIYJUFZCEKL-DGJZEASHSA-N
MW198.30 g/mol
LogP2.17
Rot. Bonds4

About (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one

(2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one (PubChem CID 58661612) has the molecular formula C12H20O2 and a molecular weight of 198.30 g/mol. Its IUPAC name is (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one
PubChem CID58661612
Molecular FormulaC12H20O2
Molecular Weight198.30 g/mol
Exact Mass198.16
IUPAC Name(2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one
SMILES[2H]C([2H])=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)CCC1C
InChIInChI=1S/C12H20O2/c1-4-5-9(3)12(14)11-8(2)6-7-10(11)13/h4,8-9,11-12,14H,1,5-7H2,2-3H3/t8?,9-,11-,12-/m1/s1/i1D2
InChIKeyOJHYIYJUFZCEKL-DGJZEASHSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.30
LogP ≤ 52.17
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 (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one?
The IUPAC name of (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one (CID 58661612) is (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one?
The canonical SMILES for (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one is [2H]C([2H])=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)CCC1C.
What is the InChIKey of (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one?
The InChIKey is OJHYIYJUFZCEKL-DGJZEASHSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-9(3)12(14)11-8(2)6-7-10(11)13/h4,8-9,11-12,14H,1,5-7H2,2-3H3/t8?,9-,11-,12-/m1/s1/i1D2.
What are the key properties of (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one?
(2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one has a molecular weight of 198.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2R)-5,5-dideuterio-1-hydroxy-2-methylpent-4-enyl]-3-methylcyclopentan-1-one is sourced from PubChem (CID 58661612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).