1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten

C12H22NO2W- — CID 59200580

IUPAC1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten
SMILESCCCCC(C)C(=O)N1[CH-]CCC1CO.[W]
InChIInChI=1S/C12H22NO2.W/c1-3-4-6-10(2)12(15)13-8-5-7-11(13)9-14;/h8,10-11,14H,3-7,9H2,1-2H3;/q-1;
InChIKeyBXBIQFGJPBGKRE-UHFFFAOYSA-N
MW396.15 g/mol
LogP1.96
Rot. Bonds5

About 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten

1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten (PubChem CID 59200580) has the molecular formula C12H22NO2W- and a molecular weight of 396.15 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten
PubChem CID59200580
Molecular FormulaC12H22NO2W-
Molecular Weight396.15 g/mol
Exact Mass396.12
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten
SMILESCCCCC(C)C(=O)N1[CH-]CCC1CO.[W]
InChIInChI=1S/C12H22NO2.W/c1-3-4-6-10(2)12(15)13-8-5-7-11(13)9-14;/h8,10-11,14H,3-7,9H2,1-2H3;/q-1;
InChIKeyBXBIQFGJPBGKRE-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten (CID 59200580) is 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten is CCCCC(C)C(=O)N1[CH-]CCC1CO.[W].
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten?
The InChIKey is BXBIQFGJPBGKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO2.W/c1-3-4-6-10(2)12(15)13-8-5-7-11(13)9-14;/h8,10-11,14H,3-7,9H2,1-2H3;/q-1;.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten?
1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten has a molecular weight of 396.15 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-5-id-1-yl]-2-methylhexan-1-one;tungsten is sourced from PubChem (CID 59200580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).