1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)

C33H71LaO4 — CID 174830445

IUPAC1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCCCCCOCCCCCCCCCCCC.[La+3]
InChIInChI=1S/C24H50O.3C3H7O.La/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;3*1-3(2)4;/h3-24H2,1-2H3;3*3H,1-2H3;/q;3*-1;+3
InChIKeyIVITYMOYXSHHFY-UHFFFAOYSA-N
MW670.83 g/mol
LogP8.11
Rot. Bonds22

About 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)

1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate) (PubChem CID 174830445) has the molecular formula C33H71LaO4 and a molecular weight of 670.83 g/mol. Its IUPAC name is 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate).

Molecular Properties

Compound Name1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)
PubChem CID174830445
Molecular FormulaC33H71LaO4
Molecular Weight670.83 g/mol
Exact Mass670.44
IUPAC Name1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCCCCCOCCCCCCCCCCCC.[La+3]
InChIInChI=1S/C24H50O.3C3H7O.La/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;3*1-3(2)4;/h3-24H2,1-2H3;3*3H,1-2H3;/q;3*-1;+3
InChIKeyIVITYMOYXSHHFY-UHFFFAOYSA-N
XLogP8.11
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-heptacosoxyheptacosane
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CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354
1-hexoxyhexane;yttrium
CID 87066735
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
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CID 10743953

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)?
The IUPAC name of 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate) (CID 174830445) is 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate).
What is the SMILES notation for 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)?
The canonical SMILES for 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCCCCCOCCCCCCCCCCCC.[La+3].
What is the InChIKey of 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)?
The InChIKey is IVITYMOYXSHHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.3C3H7O.La/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;3*1-3(2)4;/h3-24H2,1-2H3;3*3H,1-2H3;/q;3*-1;+3.
What are the key properties of 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)?
1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate) has a molecular weight of 670.83 g/mol, XLogP of 8.11, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate) is sourced from PubChem (CID 174830445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).