Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate

Name: Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₄O₂W₂-2 — CID 159917104

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACbutan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate

SMILESC=Cc1cc[c-]cc1.CCC(C)c1cc[c-]cc1.O.O.[W].[W]

InChIInChI=1S/C10H13.C8H7.2H2O.2W/c1-3-9(2)10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;;;;/h5-9H,3H2,1-2H3;2,4-7H,1H2;2*1H2;;/q2*-1;;;;

InChIKeyPPYXHVBRKCQSRU-UHFFFAOYSA-N

MW640.07 g/mol

LogP3.48

Rot. Bonds3

About Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate

Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate (PubChem CID 159917104) has the molecular formula C₁₈H₂₄O₂W₂-2 and a molecular weight of 640.07 g/mol. Its IUPAC name is butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate.

Molecular Properties

Compound Name	Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate
PubChem CID	159917104
Molecular Formula	C₁₈H₂₄O₂W₂-2
Molecular Weight	640.07 g/mol
Exact Mass	640.08
IUPAC Name	butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate
SMILES	C=Cc1cc[c-]cc1.CCC(C)c1cc[c-]cc1.O.O.[W].[W]
InChI	InChI=1S/C10H13.C8H7.2H2O.2W/c1-3-9(2)10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;;;;/h5-9H,3H2,1-2H3;2,4-7H,1H2;21H2;;/q2-1;;;;
InChIKey	PPYXHVBRKCQSRU-UHFFFAOYSA-N
XLogP	3.48
TPSA	63.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	3
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.07
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate?

The IUPAC name of Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate (CID 159917104) is butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate.

What is the SMILES notation for Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate?

The canonical SMILES for Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate is C=Cc1cc[c-]cc1.CCC(C)c1cc[c-]cc1.O.O.[W].[W].

What is the InChIKey of Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate?

The InChIKey is PPYXHVBRKCQSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13.C8H7.2H2O.2W/c1-3-9(2)10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;;;;/h5-9H,3H2,1-2H3;2,4-7H,1H2;2*1H2;;/q2*-1;;;;.

What are the key properties of Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate?

Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate has a molecular weight of 640.07 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate is sourced from PubChem (CID 159917104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 159917104 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.