zinc butylbenzene

C20H26Zn — CID 563257

IUPACzinc butylbenzene
SMILES[CH2-]CCCc1ccccc1.[CH2-]CCCc1ccccc1.[Zn+2]
InChIInChI=1S/2C10H13.Zn/c2*1-2-3-7-10-8-5-4-6-9-10;/h2*4-6,8-9H,1-3,7H2;/q2*-1;+2
InChIKeyRQKXOSKZRIKVHS-UHFFFAOYSA-N
MW331.82 g/mol
LogP5.68
Rot. Bonds6

About zinc butylbenzene

zinc butylbenzene (PubChem CID 563257) has the molecular formula C20H26Zn and a molecular weight of 331.82 g/mol. Its IUPAC name is zinc butylbenzene.

Molecular Properties

Compound Namezinc butylbenzene
PubChem CID563257
Molecular FormulaC20H26Zn
Molecular Weight331.82 g/mol
Exact Mass330.13
IUPAC Namezinc butylbenzene
SMILES[CH2-]CCCc1ccccc1.[CH2-]CCCc1ccccc1.[Zn+2]
InChIInChI=1S/2C10H13.Zn/c2*1-2-3-7-10-8-5-4-6-9-10;/h2*4-6,8-9H,1-3,7H2;/q2*-1;+2
InChIKeyRQKXOSKZRIKVHS-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze zinc butylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butylbenzene
CID 91440396
CID 59758261
CID 59758261
pentylbenzene
CID 91255123
heptylbenzene
CID 91456779
4-phenylbutylbenzene
CID 141301927
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
CID 159131095
CID 159131095
benzene;2-phenylethylbenzene
CID 18982764
benzene;3-phenylpropan-1-amine
CID 174865683
hafnium;2-phenylethylbenzene
CID 173109801

Frequently Asked Questions

What is the IUPAC name of zinc butylbenzene?
The IUPAC name of zinc butylbenzene (CID 563257) is zinc butylbenzene.
What is the SMILES notation for zinc butylbenzene?
The canonical SMILES for zinc butylbenzene is [CH2-]CCCc1ccccc1.[CH2-]CCCc1ccccc1.[Zn+2].
What is the InChIKey of zinc butylbenzene?
The InChIKey is RQKXOSKZRIKVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13.Zn/c2*1-2-3-7-10-8-5-4-6-9-10;/h2*4-6,8-9H,1-3,7H2;/q2*-1;+2.
What are the key properties of zinc butylbenzene?
zinc butylbenzene has a molecular weight of 331.82 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for zinc butylbenzene is sourced from PubChem (CID 563257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).