butyl 9H-xanthene-1-carboxylate;zinc

C18H18O3Zn — CID 66657389

IUPACbutyl 9H-xanthene-1-carboxylate;zinc
SMILESCCCCOC(=O)c1cccc2c1Cc1ccccc1O2.[Zn]
InChIInChI=1S/C18H18O3.Zn/c1-2-3-11-20-18(19)14-8-6-10-17-15(14)12-13-7-4-5-9-16(13)21-17;/h4-10H,2-3,11-12H2,1H3;
InChIKeyQBIDCQYMNHTQOK-UHFFFAOYSA-N
MW347.73 g/mol
LogP4.34
Rot. Bonds4

About butyl 9H-xanthene-1-carboxylate;zinc

butyl 9H-xanthene-1-carboxylate;zinc (PubChem CID 66657389) has the molecular formula C18H18O3Zn and a molecular weight of 347.73 g/mol. Its IUPAC name is butyl 9H-xanthene-1-carboxylate;zinc.

Molecular Properties

Compound Namebutyl 9H-xanthene-1-carboxylate;zinc
PubChem CID66657389
Molecular FormulaC18H18O3Zn
Molecular Weight347.73 g/mol
Exact Mass346.05
IUPAC Namebutyl 9H-xanthene-1-carboxylate;zinc
SMILESCCCCOC(=O)c1cccc2c1Cc1ccccc1O2.[Zn]
InChIInChI=1S/C18H18O3.Zn/c1-2-3-11-20-18(19)14-8-6-10-17-15(14)12-13-7-4-5-9-16(13)21-17;/h4-10H,2-3,11-12H2,1H3;
InChIKeyQBIDCQYMNHTQOK-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9H-xanthene-1-carboxylate
CID 53405461
[di(icosyl)amino] 9H-xanthene-1-carboxylate
CID 87721871
CID 67123136
CID 67123136
methyl 9H-xanthene-1-carboxylate
CID 66809757
bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate
CID 154124105
dibutyl benzene-1,2-dicarboxylate
CID 69108201
octyl 10-oxo-9H-thioxanthene-1-carboxylate
CID 70487193
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate
CID 154120389
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
neodymium(3+);tris(9H-xanthene-1-carboxylate)
CID 173018379
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of butyl 9H-xanthene-1-carboxylate;zinc?
The IUPAC name of butyl 9H-xanthene-1-carboxylate;zinc (CID 66657389) is butyl 9H-xanthene-1-carboxylate;zinc.
What is the SMILES notation for butyl 9H-xanthene-1-carboxylate;zinc?
The canonical SMILES for butyl 9H-xanthene-1-carboxylate;zinc is CCCCOC(=O)c1cccc2c1Cc1ccccc1O2.[Zn].
What is the InChIKey of butyl 9H-xanthene-1-carboxylate;zinc?
The InChIKey is QBIDCQYMNHTQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3.Zn/c1-2-3-11-20-18(19)14-8-6-10-17-15(14)12-13-7-4-5-9-16(13)21-17;/h4-10H,2-3,11-12H2,1H3;.
What are the key properties of butyl 9H-xanthene-1-carboxylate;zinc?
butyl 9H-xanthene-1-carboxylate;zinc has a molecular weight of 347.73 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9H-xanthene-1-carboxylate;zinc is sourced from PubChem (CID 66657389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).