bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc

C24H36O4Zn — CID 164850578

IUPACbis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc
SMILESCC(C)=CC1=C(C(=O)O)CCCC1C.CC(C)=CC1=C(C(=O)O)CCCC1C.[Zn]
InChIInChI=1S/2C12H18O2.Zn/c2*1-8(2)7-11-9(3)5-4-6-10(11)12(13)14;/h2*7,9H,4-6H2,1-3H3,(H,13,14);
InChIKeyHKDSPHKUJKLKCL-UHFFFAOYSA-N
MW453.94 g/mol
LogP6.31
Rot. Bonds4

About bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc

bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc (PubChem CID 164850578) has the molecular formula C24H36O4Zn and a molecular weight of 453.94 g/mol. Its IUPAC name is bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc.

Molecular Properties

Compound Namebis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc
PubChem CID164850578
Molecular FormulaC24H36O4Zn
Molecular Weight453.94 g/mol
Exact Mass452.19
IUPAC Namebis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc
SMILESCC(C)=CC1=C(C(=O)O)CCCC1C.CC(C)=CC1=C(C(=O)O)CCCC1C.[Zn]
InChIInChI=1S/2C12H18O2.Zn/c2*1-8(2)7-11-9(3)5-4-6-10(11)12(13)14;/h2*7,9H,4-6H2,1-3H3,(H,13,14);
InChIKeyHKDSPHKUJKLKCL-UHFFFAOYSA-N
XLogP6.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc?
The IUPAC name of bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc (CID 164850578) is bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc.
What is the SMILES notation for bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc?
The canonical SMILES for bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc is CC(C)=CC1=C(C(=O)O)CCCC1C.CC(C)=CC1=C(C(=O)O)CCCC1C.[Zn].
What is the InChIKey of bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc?
The InChIKey is HKDSPHKUJKLKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18O2.Zn/c2*1-8(2)7-11-9(3)5-4-6-10(11)12(13)14;/h2*7,9H,4-6H2,1-3H3,(H,13,14);.
What are the key properties of bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc?
bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc has a molecular weight of 453.94 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc is sourced from PubChem (CID 164850578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).