neodymium;tris(2,2,5-trimethyloctane-3,4-dione)

C33H60NdO6 — CID 175833712

IUPACneodymium;tris(2,2,5-trimethyloctane-3,4-dione)
SMILESCCCC(C)C(=O)C(=O)C(C)(C)C.CCCC(C)C(=O)C(=O)C(C)(C)C.CCCC(C)C(=O)C(=O)C(C)(C)C.[Nd]
InChIInChI=1S/3C11H20O2.Nd/c3*1-6-7-8(2)9(12)10(13)11(3,4)5;/h3*8H,6-7H2,1-5H3;
InChIKeyNCRIZOSNANRDSW-UHFFFAOYSA-N
MW697.08 g/mol
LogP7.82
Rot. Bonds12

About neodymium;tris(2,2,5-trimethyloctane-3,4-dione)

neodymium;tris(2,2,5-trimethyloctane-3,4-dione) (PubChem CID 175833712) has the molecular formula C33H60NdO6 and a molecular weight of 697.08 g/mol. Its IUPAC name is neodymium;tris(2,2,5-trimethyloctane-3,4-dione).

Molecular Properties

Compound Nameneodymium;tris(2,2,5-trimethyloctane-3,4-dione)
PubChem CID175833712
Molecular FormulaC33H60NdO6
Molecular Weight697.08 g/mol
Exact Mass694.35
IUPAC Nameneodymium;tris(2,2,5-trimethyloctane-3,4-dione)
SMILESCCCC(C)C(=O)C(=O)C(C)(C)C.CCCC(C)C(=O)C(=O)C(C)(C)C.CCCC(C)C(=O)C(=O)C(C)(C)C.[Nd]
InChIInChI=1S/3C11H20O2.Nd/c3*1-6-7-8(2)9(12)10(13)11(3,4)5;/h3*8H,6-7H2,1-5H3;
InChIKeyNCRIZOSNANRDSW-UHFFFAOYSA-N
XLogP7.82
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.08
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze neodymium;tris(2,2,5-trimethyloctane-3,4-dione) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,5-trimethyloctane-3,4-dione
CID 11191887
λ2-plumbane;bis(2,2,5-trimethyloctane-3,4-dione)
CID 173200803
(3S)-3-methyl-2-oxohexanamide
CID 145466724
(4R)-4-methylheptan-3-one
CID 12696684
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
(6S)-4,6-dimethylnonan-5-one
CID 177467625
2-ethoxy-2,4-dimethylheptan-3-one
CID 107896398
1-tert-butylsulfanyl-3-methylhexan-2-one
CID 107896295
2,5-dimethyloctan-4-one
CID 88817499
(2R)-2-methylpentanoyl chloride
CID 7160703
CID 159174397
CID 159174397
(4R)-2,4-dimethylheptan-3-one
CID 6999069

Frequently Asked Questions

What is the IUPAC name of neodymium;tris(2,2,5-trimethyloctane-3,4-dione)?
The IUPAC name of neodymium;tris(2,2,5-trimethyloctane-3,4-dione) (CID 175833712) is neodymium;tris(2,2,5-trimethyloctane-3,4-dione).
What is the SMILES notation for neodymium;tris(2,2,5-trimethyloctane-3,4-dione)?
The canonical SMILES for neodymium;tris(2,2,5-trimethyloctane-3,4-dione) is CCCC(C)C(=O)C(=O)C(C)(C)C.CCCC(C)C(=O)C(=O)C(C)(C)C.CCCC(C)C(=O)C(=O)C(C)(C)C.[Nd].
What is the InChIKey of neodymium;tris(2,2,5-trimethyloctane-3,4-dione)?
The InChIKey is NCRIZOSNANRDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H20O2.Nd/c3*1-6-7-8(2)9(12)10(13)11(3,4)5;/h3*8H,6-7H2,1-5H3;.
What are the key properties of neodymium;tris(2,2,5-trimethyloctane-3,4-dione)?
neodymium;tris(2,2,5-trimethyloctane-3,4-dione) has a molecular weight of 697.08 g/mol, XLogP of 7.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium;tris(2,2,5-trimethyloctane-3,4-dione) is sourced from PubChem (CID 175833712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).