cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)

C31H62CeO6 — CID 56844010

IUPACcerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
SMILESCC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.[Ce]
InChIInChI=1S/2C11H22O2.C9H18O2.Ce/c2*1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h2*4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);
InChIKeyHBAAIJUEBLBXAB-UHFFFAOYSA-N
MW670.95 g/mol
LogP9.59
Rot. Bonds16

About cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)

cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid) (PubChem CID 56844010) has the molecular formula C31H62CeO6 and a molecular weight of 670.95 g/mol. Its IUPAC name is cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid).

Molecular Properties

Compound Namecerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
PubChem CID56844010
Molecular FormulaC31H62CeO6
Molecular Weight670.95 g/mol
Exact Mass670.36
IUPAC Namecerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
SMILESCC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.[Ce]
InChIInChI=1S/2C11H22O2.C9H18O2.Ce/c2*1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h2*4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);
InChIKeyHBAAIJUEBLBXAB-UHFFFAOYSA-N
XLogP9.59
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.95
LogP ≤ 59.59
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

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CID 56844104
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CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
CID 172688261
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

Frequently Asked Questions

What is the IUPAC name of cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)?
The IUPAC name of cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid) (CID 56844010) is cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid).
What is the SMILES notation for cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)?
The canonical SMILES for cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid) is CC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.[Ce].
What is the InChIKey of cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)?
The InChIKey is HBAAIJUEBLBXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22O2.C9H18O2.Ce/c2*1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h2*4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);.
What are the key properties of cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)?
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid) has a molecular weight of 670.95 g/mol, XLogP of 9.59, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid) is sourced from PubChem (CID 56844010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).