2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one

C11H16O — CID 171391730

IUPAC2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one
SMILES[2H]/C(CC)=C(\[2H])CC1=C(C)CCC1=O
InChIInChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-/i4D,5D
InChIKeyXMLSXPIVAXONDL-IMZGHRNZSA-N
MW166.26 g/mol
LogP3.02
Rot. Bonds3

About 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one

2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one (PubChem CID 171391730) has the molecular formula C11H16O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one
PubChem CID171391730
Molecular FormulaC11H16O
Molecular Weight166.26 g/mol
Exact Mass166.13
IUPAC Name2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one
SMILES[2H]/C(CC)=C(\[2H])CC1=C(C)CCC1=O
InChIInChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-/i4D,5D
InChIKeyXMLSXPIVAXONDL-IMZGHRNZSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Jasmone
CID 1549018
3-Methyl-2-cyclopenten-1-one
CID 17691
Dihydrojasmone
CID 62378
Piperitenone
CID 381152
trans-Jasmone
CID 1549019
Germacrone
CID 6436348
2-Nonen-4-one, (2E)-
CID 448996
2-Cyclopenten-1-one, 2-pentyl-
CID 117549
2-Hexylidenecyclopentanone
CID 6385721
2-Hexyl-2-cyclopenten-1-one
CID 66768
2-Cyclopenten-1-one, 3-methyl-2-(2Z)-2-pentenyl-
CID 10261
Isojasmone
CID 61531

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one (CID 171391730) is 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one is [2H]/C(CC)=C(\[2H])CC1=C(C)CCC1=O.
What is the InChIKey of 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one?
The InChIKey is XMLSXPIVAXONDL-IMZGHRNZSA-N. The full InChI is InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-/i4D,5D.
What are the key properties of 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one?
2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one has a molecular weight of 166.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 171391730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).