cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid

C30H60CeO6 — CID 170846310

IUPACcerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
SMILESCC(C)(C)CCCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.CC(C)CCCCCCC(=O)O.[Ce]
InChIInChI=1S/3C10H20O2.Ce/c2*1-10(2,3)8-6-4-5-7-9(11)12;1-9(2)7-5-3-4-6-8-10(11)12;/h2*4-8H2,1-3H3,(H,11,12);9H,3-8H2,1-2H3,(H,11,12);
InChIKeyNPCSSPXHIRSHIS-UHFFFAOYSA-N
MW656.92 g/mol
LogP9.20
Rot. Bonds17

About cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid

cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid (PubChem CID 170846310) has the molecular formula C30H60CeO6 and a molecular weight of 656.92 g/mol. Its IUPAC name is cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid.

Molecular Properties

Compound Namecerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
PubChem CID170846310
Molecular FormulaC30H60CeO6
Molecular Weight656.92 g/mol
Exact Mass656.34
IUPAC Namecerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
SMILESCC(C)(C)CCCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.CC(C)CCCCCCC(=O)O.[Ce]
InChIInChI=1S/3C10H20O2.Ce/c2*1-10(2,3)8-6-4-5-7-9(11)12;1-9(2)7-5-3-4-6-8-10(11)12;/h2*4-8H2,1-3H3,(H,11,12);9H,3-8H2,1-2H3,(H,11,12);
InChIKeyNPCSSPXHIRSHIS-UHFFFAOYSA-N
XLogP9.20
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954
7,7,14-trimethylpentadecanoic acid
CID 91490028
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
16-methylheptadecanoic acid
CID 87200881
7,7-dimethyloctanoic acid;platinum
CID 174840120
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104

Frequently Asked Questions

What is the IUPAC name of cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid?
The IUPAC name of cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid (CID 170846310) is cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid.
What is the SMILES notation for cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid?
The canonical SMILES for cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid is CC(C)(C)CCCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.CC(C)CCCCCCC(=O)O.[Ce].
What is the InChIKey of cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid?
The InChIKey is NPCSSPXHIRSHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H20O2.Ce/c2*1-10(2,3)8-6-4-5-7-9(11)12;1-9(2)7-5-3-4-6-8-10(11)12;/h2*4-8H2,1-3H3,(H,11,12);9H,3-8H2,1-2H3,(H,11,12);.
What are the key properties of cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid?
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid has a molecular weight of 656.92 g/mol, XLogP of 9.20, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid is sourced from PubChem (CID 170846310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).