2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten

C19H28O4W — CID 158512493

IUPAC2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten
SMILESC.CC1=C(C#CCO)C(=O)CC1.CC1=C(CCCO)C(=O)CC1.[W]
InChIInChI=1S/C9H14O2.C9H10O2.CH4.W/c2*1-7-4-5-9(11)8(7)3-2-6-10;;/h10H,2-6H2,1H3;10H,4-6H2,1H3;1H4;
InChIKeyHLFPEWGPKGMTGO-UHFFFAOYSA-N
MW504.27 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten

2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten (PubChem CID 158512493) has the molecular formula C19H28O4W and a molecular weight of 504.27 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten
PubChem CID158512493
Molecular FormulaC19H28O4W
Molecular Weight504.27 g/mol
Exact Mass504.15
IUPAC Name2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten
SMILESC.CC1=C(C#CCO)C(=O)CC1.CC1=C(CCCO)C(=O)CC1.[W]
InChIInChI=1S/C9H14O2.C9H10O2.CH4.W/c2*1-7-4-5-9(11)8(7)3-2-6-10;;/h10H,2-6H2,1H3;10H,4-6H2,1H3;1H4;
InChIKeyHLFPEWGPKGMTGO-UHFFFAOYSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten?
The IUPAC name of 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten (CID 158512493) is 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten.
What is the SMILES notation for 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten?
The canonical SMILES for 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten is C.CC1=C(C#CCO)C(=O)CC1.CC1=C(CCCO)C(=O)CC1.[W].
What is the InChIKey of 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten?
The InChIKey is HLFPEWGPKGMTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C9H10O2.CH4.W/c2*1-7-4-5-9(11)8(7)3-2-6-10;;/h10H,2-6H2,1H3;10H,4-6H2,1H3;1H4;.
What are the key properties of 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten?
2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten has a molecular weight of 504.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten is sourced from PubChem (CID 158512493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).