cadmium(2+);bis(2-heptylphenolate)

C26H38CdO2 — CID 101292517

IUPACcadmium(2+);bis(2-heptylphenolate)
SMILESCCCCCCCc1ccccc1[O-].CCCCCCCc1ccccc1[O-].[Cd+2]
InChIInChI=1S/2C13H20O.Cd/c2*1-2-3-4-5-6-9-12-10-7-8-11-13(12)14;/h2*7-8,10-11,14H,2-6,9H2,1H3;/q;;+2/p-2
InChIKeyGZILLJHDFSTVSO-UHFFFAOYSA-L
MW495.00 g/mol
LogP6.54
Rot. Bonds12

About cadmium(2+);bis(2-heptylphenolate)

cadmium(2+);bis(2-heptylphenolate) (PubChem CID 101292517) has the molecular formula C26H38CdO2 and a molecular weight of 495.00 g/mol. Its IUPAC name is cadmium(2+);bis(2-heptylphenolate).

Molecular Properties

Compound Namecadmium(2+);bis(2-heptylphenolate)
PubChem CID101292517
Molecular FormulaC26H38CdO2
Molecular Weight495.00 g/mol
Exact Mass496.19
IUPAC Namecadmium(2+);bis(2-heptylphenolate)
SMILESCCCCCCCc1ccccc1[O-].CCCCCCCc1ccccc1[O-].[Cd+2]
InChIInChI=1S/2C13H20O.Cd/c2*1-2-3-4-5-6-9-12-10-7-8-11-13(12)14;/h2*7-8,10-11,14H,2-6,9H2,1H3;/q;;+2/p-2
InChIKeyGZILLJHDFSTVSO-UHFFFAOYSA-L
XLogP6.54
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cadmium(2+);bis(2-undecylphenolate)
CID 101292618
lithium 2-octylphenolate
CID 23700762
barium(2+);bis(2-decylphenolate)
CID 101292606
butane;2-nonylphenolate;stannanylium
CID 171039612
disodium;2,2-dimethyloxirane;bis(2-nonylphenolate)
CID 159141315
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-dihexylbenzene;hydrate
CID 172833093
calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
CID 101275870

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(2-heptylphenolate)?
The IUPAC name of cadmium(2+);bis(2-heptylphenolate) (CID 101292517) is cadmium(2+);bis(2-heptylphenolate).
What is the SMILES notation for cadmium(2+);bis(2-heptylphenolate)?
The canonical SMILES for cadmium(2+);bis(2-heptylphenolate) is CCCCCCCc1ccccc1[O-].CCCCCCCc1ccccc1[O-].[Cd+2].
What is the InChIKey of cadmium(2+);bis(2-heptylphenolate)?
The InChIKey is GZILLJHDFSTVSO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H20O.Cd/c2*1-2-3-4-5-6-9-12-10-7-8-11-13(12)14;/h2*7-8,10-11,14H,2-6,9H2,1H3;/q;;+2/p-2.
What are the key properties of cadmium(2+);bis(2-heptylphenolate)?
cadmium(2+);bis(2-heptylphenolate) has a molecular weight of 495.00 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(2-heptylphenolate) is sourced from PubChem (CID 101292517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).