benzoic acid;tungsten;undec-1-ene;hexahydrochloride

C53H63Cl6O12W- — CID 173418738

IUPACbenzoic acid;tungsten;undec-1-ene;hexahydrochloride
SMILESC=CCCCCCCCC[CH2-].Cl.Cl.Cl.Cl.Cl.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[W]
InChIInChI=1S/C11H21.6C7H6O2.6ClH.W/c1-3-5-7-9-11-10-8-6-4-2;6*8-7(9)6-4-2-1-3-5-6;;;;;;;/h3H,1-2,4-11H2;6*1-5H,(H,8,9);6*1H;/q-1;;;;;;;;;;;;;
InChIKeySIMYTKXKRHSLDW-UHFFFAOYSA-N
MW1288.63 g/mol
LogP14.96
Rot. Bonds14

About benzoic acid;tungsten;undec-1-ene;hexahydrochloride

benzoic acid;tungsten;undec-1-ene;hexahydrochloride (PubChem CID 173418738) has the molecular formula C53H63Cl6O12W- and a molecular weight of 1288.63 g/mol. Its IUPAC name is benzoic acid;tungsten;undec-1-ene;hexahydrochloride.

Molecular Properties

Compound Namebenzoic acid;tungsten;undec-1-ene;hexahydrochloride
PubChem CID173418738
Molecular FormulaC53H63Cl6O12W-
Molecular Weight1288.63 g/mol
Exact Mass1285.20
IUPAC Namebenzoic acid;tungsten;undec-1-ene;hexahydrochloride
SMILESC=CCCCCCCCC[CH2-].Cl.Cl.Cl.Cl.Cl.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[W]
InChIInChI=1S/C11H21.6C7H6O2.6ClH.W/c1-3-5-7-9-11-10-8-6-4-2;6*8-7(9)6-4-2-1-3-5-6;;;;;;;/h3H,1-2,4-11H2;6*1-5H,(H,8,9);6*1H;/q-1;;;;;;;;;;;;;
InChIKeySIMYTKXKRHSLDW-UHFFFAOYSA-N
XLogP14.96
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.63
LogP ≤ 514.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;tungsten;undec-1-ene;hexahydrochloride?
The IUPAC name of benzoic acid;tungsten;undec-1-ene;hexahydrochloride (CID 173418738) is benzoic acid;tungsten;undec-1-ene;hexahydrochloride.
What is the SMILES notation for benzoic acid;tungsten;undec-1-ene;hexahydrochloride?
The canonical SMILES for benzoic acid;tungsten;undec-1-ene;hexahydrochloride is C=CCCCCCCCC[CH2-].Cl.Cl.Cl.Cl.Cl.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[W].
What is the InChIKey of benzoic acid;tungsten;undec-1-ene;hexahydrochloride?
The InChIKey is SIMYTKXKRHSLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21.6C7H6O2.6ClH.W/c1-3-5-7-9-11-10-8-6-4-2;6*8-7(9)6-4-2-1-3-5-6;;;;;;;/h3H,1-2,4-11H2;6*1-5H,(H,8,9);6*1H;/q-1;;;;;;;;;;;;;.
What are the key properties of benzoic acid;tungsten;undec-1-ene;hexahydrochloride?
benzoic acid;tungsten;undec-1-ene;hexahydrochloride has a molecular weight of 1288.63 g/mol, XLogP of 14.96, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tungsten;undec-1-ene;hexahydrochloride is sourced from PubChem (CID 173418738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).