CID 102068814

C6H11IO2Zn- — CID 102068814

IUPAC—
SMILES[CH2]CCC(=O)OCC.[I-].[Zn]
InChIInChI=1S/C6H11O2.HI.Zn/c1-3-5-6(7)8-4-2;;/h1,3-5H2,2H3;1H;/p-1
InChIKeyBOJLIQDCMIOIAX-UHFFFAOYSA-M
MW307.45 g/mol
LogP-1.83
Rot. Bonds3

About CID 102068814

CID 102068814 (PubChem CID 102068814) has the molecular formula C6H11IO2Zn- and a molecular weight of 307.45 g/mol.

Molecular Properties

Compound NameCID 102068814
PubChem CID102068814
Molecular FormulaC6H11IO2Zn-
Molecular Weight307.45 g/mol
Exact Mass305.91
IUPAC Name—
SMILES[CH2]CCC(=O)OCC.[I-].[Zn]
InChIInChI=1S/C6H11O2.HI.Zn/c1-3-5-6(7)8-4-2;;/h1,3-5H2,2H3;1H;/p-1
InChIKeyBOJLIQDCMIOIAX-UHFFFAOYSA-M
XLogP-1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
ethyl 3-sulfanylpropanoate
CID 21625
CID 135037216
CID 135037216
ethyl 3-iodopropanoate
CID 10911297
CID 88852626
CID 88852626
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-silylpropanoate
CID 123980878

Frequently Asked Questions

What is the IUPAC name of CID 102068814?
The IUPAC name of CID 102068814 (CID 102068814) is not available.
What is the SMILES notation for CID 102068814?
The canonical SMILES for CID 102068814 is [CH2]CCC(=O)OCC.[I-].[Zn].
What is the InChIKey of CID 102068814?
The InChIKey is BOJLIQDCMIOIAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11O2.HI.Zn/c1-3-5-6(7)8-4-2;;/h1,3-5H2,2H3;1H;/p-1.
What are the key properties of CID 102068814?
CID 102068814 has a molecular weight of 307.45 g/mol, XLogP of -1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102068814 is sourced from PubChem (CID 102068814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).