2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc

C14H19O2Zn- — CID 122206574

IUPAC2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc
SMILESC/C=C/c1ccccc1.CC(C)(C)C(=O)[O-].[Zn]
InChIInChI=1S/C9H10.C5H10O2.Zn/c1-2-6-9-7-4-3-5-8-9;1-5(2,3)4(6)7;/h2-8H,1H3;1-3H3,(H,6,7);/p-1/b6-2+;;
InChIKeyVHYGQUSHKWEWKJ-UKBMIWHLSA-M
MW284.69 g/mol
LogP2.50
Rot. Bonds1

About 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc

2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc (PubChem CID 122206574) has the molecular formula C14H19O2Zn- and a molecular weight of 284.69 g/mol. Its IUPAC name is 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc.

Molecular Properties

Compound Name2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc
PubChem CID122206574
Molecular FormulaC14H19O2Zn-
Molecular Weight284.69 g/mol
Exact Mass283.07
IUPAC Name2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc
SMILESC/C=C/c1ccccc1.CC(C)(C)C(=O)[O-].[Zn]
InChIInChI=1S/C9H10.C5H10O2.Zn/c1-2-6-9-7-4-3-5-8-9;1-5(2,3)4(6)7;/h2-8H,1H3;1-3H3,(H,6,7);/p-1/b6-2+;;
InChIKeyVHYGQUSHKWEWKJ-UKBMIWHLSA-M
XLogP2.50
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc?
The IUPAC name of 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc (CID 122206574) is 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc.
What is the SMILES notation for 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc?
The canonical SMILES for 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc is C/C=C/c1ccccc1.CC(C)(C)C(=O)[O-].[Zn].
What is the InChIKey of 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc?
The InChIKey is VHYGQUSHKWEWKJ-UKBMIWHLSA-M. The full InChI is InChI=1S/C9H10.C5H10O2.Zn/c1-2-6-9-7-4-3-5-8-9;1-5(2,3)4(6)7;/h2-8H,1H3;1-3H3,(H,6,7);/p-1/b6-2+;;.
What are the key properties of 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc?
2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc has a molecular weight of 284.69 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc is sourced from PubChem (CID 122206574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).