but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten

C28H48N2O2W3 — CID 162268171

IUPACbut-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten
SMILESC#CCCO.CC.CC.CC.CC#CCCO.CC#CCCn1cccc1.[W].[W].[W].c1cc[nH]c1
InChIInChI=1S/C9H11N.C5H8O.C4H5N.C4H6O.3C2H6.3W/c1-2-3-4-7-10-8-5-6-9-10;1-2-3-4-5-6;1-2-4-5-3-1;1-2-3-4-5;3*1-2;;;/h5-6,8-9H,4,7H2,1H3;6H,4-5H2,1H3;1-5H;1,5H,3-4H2;3*1-2H3;;;
InChIKeyMGQRFJRBOPPSFT-UHFFFAOYSA-N
MW996.22 g/mol
LogP6.38
Rot. Bonds4

About but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten

but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten (PubChem CID 162268171) has the molecular formula C28H48N2O2W3 and a molecular weight of 996.22 g/mol. Its IUPAC name is but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten.

Molecular Properties

Compound Namebut-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten
PubChem CID162268171
Molecular FormulaC28H48N2O2W3
Molecular Weight996.22 g/mol
Exact Mass996.22
IUPAC Namebut-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten
SMILESC#CCCO.CC.CC.CC.CC#CCCO.CC#CCCn1cccc1.[W].[W].[W].c1cc[nH]c1
InChIInChI=1S/C9H11N.C5H8O.C4H5N.C4H6O.3C2H6.3W/c1-2-3-4-7-10-8-5-6-9-10;1-2-3-4-5-6;1-2-4-5-3-1;1-2-3-4-5;3*1-2;;;/h5-6,8-9H,4,7H2,1H3;6H,4-5H2,1H3;1-5H;1,5H,3-4H2;3*1-2H3;;;
InChIKeyMGQRFJRBOPPSFT-UHFFFAOYSA-N
XLogP6.38
TPSA61.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.22
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten?
The IUPAC name of but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten (CID 162268171) is but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten.
What is the SMILES notation for but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten?
The canonical SMILES for but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten is C#CCCO.CC.CC.CC.CC#CCCO.CC#CCCn1cccc1.[W].[W].[W].c1cc[nH]c1.
What is the InChIKey of but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten?
The InChIKey is MGQRFJRBOPPSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C5H8O.C4H5N.C4H6O.3C2H6.3W/c1-2-3-4-7-10-8-5-6-9-10;1-2-3-4-5-6;1-2-4-5-3-1;1-2-3-4-5;3*1-2;;;/h5-6,8-9H,4,7H2,1H3;6H,4-5H2,1H3;1-5H;1,5H,3-4H2;3*1-2H3;;;.
What are the key properties of but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten?
but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten has a molecular weight of 996.22 g/mol, XLogP of 6.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-1-ol;ethane;pent-3-yn-1-ol;1-pent-3-ynylpyrrole;1H-pyrrole;tungsten is sourced from PubChem (CID 162268171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).