2,2-dibutyloctanoic acid;neodymium

C16H32NdO2 — CID 174758367

IUPAC2,2-dibutyloctanoic acid;neodymium
SMILESCCCCCCC(CCCC)(CCCC)C(=O)O.[Nd]
InChIInChI=1S/C16H32O2.Nd/c1-4-7-10-11-14-16(15(17)18,12-8-5-2)13-9-6-3;/h4-14H2,1-3H3,(H,17,18);
InChIKeyMBJQPZKWNLPYBS-UHFFFAOYSA-N
MW400.67 g/mol
LogP5.41
Rot. Bonds12

About 2,2-dibutyloctanoic acid;neodymium

2,2-dibutyloctanoic acid;neodymium (PubChem CID 174758367) has the molecular formula C16H32NdO2 and a molecular weight of 400.67 g/mol. Its IUPAC name is 2,2-dibutyloctanoic acid;neodymium.

Molecular Properties

Compound Name2,2-dibutyloctanoic acid;neodymium
PubChem CID174758367
Molecular FormulaC16H32NdO2
Molecular Weight400.67 g/mol
Exact Mass398.15
IUPAC Name2,2-dibutyloctanoic acid;neodymium
SMILESCCCCCCC(CCCC)(CCCC)C(=O)O.[Nd]
InChIInChI=1S/C16H32O2.Nd/c1-4-7-10-11-14-16(15(17)18,12-8-5-2)13-9-6-3;/h4-14H2,1-3H3,(H,17,18);
InChIKeyMBJQPZKWNLPYBS-UHFFFAOYSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hexyl-2-propylnonanoic acid
CID 25095857
2-butyl-2-ethylnonanoic acid
CID 57042574
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,2-didecylheptanedioic acid
CID 123371306

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyloctanoic acid;neodymium?
The IUPAC name of 2,2-dibutyloctanoic acid;neodymium (CID 174758367) is 2,2-dibutyloctanoic acid;neodymium.
What is the SMILES notation for 2,2-dibutyloctanoic acid;neodymium?
The canonical SMILES for 2,2-dibutyloctanoic acid;neodymium is CCCCCCC(CCCC)(CCCC)C(=O)O.[Nd].
What is the InChIKey of 2,2-dibutyloctanoic acid;neodymium?
The InChIKey is MBJQPZKWNLPYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.Nd/c1-4-7-10-11-14-16(15(17)18,12-8-5-2)13-9-6-3;/h4-14H2,1-3H3,(H,17,18);.
What are the key properties of 2,2-dibutyloctanoic acid;neodymium?
2,2-dibutyloctanoic acid;neodymium has a molecular weight of 400.67 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyloctanoic acid;neodymium is sourced from PubChem (CID 174758367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).