2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one

C16H23N2O2+ — CID 53440766

IUPAC2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one
SMILESCCCCCC(=O)C1=C(C)N=[N+](C2C=CCCC2)C1=O
InChIInChI=1S/C16H23N2O2/c1-3-4-6-11-14(19)15-12(2)17-18(16(15)20)13-9-7-5-8-10-13/h7,9,13H,3-6,8,10-11H2,1-2H3/q+1
InChIKeyYEAVAHMUQNGLLQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.52
Rot. Bonds6

About 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one

2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one (PubChem CID 53440766) has the molecular formula C16H23N2O2+ and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one
PubChem CID53440766
Molecular FormulaC16H23N2O2+
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one
SMILESCCCCCC(=O)C1=C(C)N=[N+](C2C=CCCC2)C1=O
InChIInChI=1S/C16H23N2O2/c1-3-4-6-11-14(19)15-12(2)17-18(16(15)20)13-9-7-5-8-10-13/h7,9,13H,3-6,8,10-11H2,1-2H3/q+1
InChIKeyYEAVAHMUQNGLLQ-UHFFFAOYSA-N
XLogP3.52
TPSA49.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one?
The IUPAC name of 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one (CID 53440766) is 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one.
What is the SMILES notation for 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one?
The canonical SMILES for 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one is CCCCCC(=O)C1=C(C)N=[N+](C2C=CCCC2)C1=O.
What is the InChIKey of 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one?
The InChIKey is YEAVAHMUQNGLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O2/c1-3-4-6-11-14(19)15-12(2)17-18(16(15)20)13-9-7-5-8-10-13/h7,9,13H,3-6,8,10-11H2,1-2H3/q+1.
What are the key properties of 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one?
2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one has a molecular weight of 275.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yl-4-hexanoyl-5-methylpyrazol-2-ium-3-one is sourced from PubChem (CID 53440766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).