gadolinium;6,7,7-trimethyloctane-3,5-dione

C11H20GdO2 — CID 87359208

IUPACgadolinium;6,7,7-trimethyloctane-3,5-dione
SMILESCCC(=O)CC(=O)C(C)C(C)(C)C.[Gd]
InChIInChI=1S/C11H20O2.Gd/c1-6-9(12)7-10(13)8(2)11(3,4)5;/h8H,6-7H2,1-5H3;
InChIKeyTUCIAMYKTFGEGK-UHFFFAOYSA-N
MW341.53 g/mol
LogP2.61
Rot. Bonds4

About gadolinium;6,7,7-trimethyloctane-3,5-dione

gadolinium;6,7,7-trimethyloctane-3,5-dione (PubChem CID 87359208) has the molecular formula C11H20GdO2 and a molecular weight of 341.53 g/mol. Its IUPAC name is gadolinium;6,7,7-trimethyloctane-3,5-dione.

Molecular Properties

Compound Namegadolinium;6,7,7-trimethyloctane-3,5-dione
PubChem CID87359208
Molecular FormulaC11H20GdO2
Molecular Weight341.53 g/mol
Exact Mass342.07
IUPAC Namegadolinium;6,7,7-trimethyloctane-3,5-dione
SMILESCCC(=O)CC(=O)C(C)C(C)(C)C.[Gd]
InChIInChI=1S/C11H20O2.Gd/c1-6-9(12)7-10(13)8(2)11(3,4)5;/h8H,6-7H2,1-5H3;
InChIKeyTUCIAMYKTFGEGK-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.53
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,5,5-trimethyl-3-oxohexanal
CID 151832903
5,5-dimethyl-4-propan-2-ylhexan-3-one
CID 58124172
2,2-dimethyl-N-[(2S)-3-oxopentan-2-yl]propanamide
CID 126726603
propane;2,3,3-trimethyl-N-propylbutanamide
CID 143577775
ethane;(2S)-2,3,3-trimethyl-N-propylbutanamide
CID 143641888
4-hydroxy-5,5-dimethylhexan-3-one
CID 12692178
5,5-dihydroxyhexan-3-one
CID 57119015
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
5-hydroxy-5,6-dimethylheptan-3-one
CID 134924027
2,2,3-trimethyl-4-oxohexanoic acid
CID 88507803
(5E)-5-hydroxyiminoheptan-3-one
CID 88798482
2-methyl-3-oxopentanoyl fluoride
CID 174997525

Frequently Asked Questions

What is the IUPAC name of gadolinium;6,7,7-trimethyloctane-3,5-dione?
The IUPAC name of gadolinium;6,7,7-trimethyloctane-3,5-dione (CID 87359208) is gadolinium;6,7,7-trimethyloctane-3,5-dione.
What is the SMILES notation for gadolinium;6,7,7-trimethyloctane-3,5-dione?
The canonical SMILES for gadolinium;6,7,7-trimethyloctane-3,5-dione is CCC(=O)CC(=O)C(C)C(C)(C)C.[Gd].
What is the InChIKey of gadolinium;6,7,7-trimethyloctane-3,5-dione?
The InChIKey is TUCIAMYKTFGEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.Gd/c1-6-9(12)7-10(13)8(2)11(3,4)5;/h8H,6-7H2,1-5H3;.
What are the key properties of gadolinium;6,7,7-trimethyloctane-3,5-dione?
gadolinium;6,7,7-trimethyloctane-3,5-dione has a molecular weight of 341.53 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium;6,7,7-trimethyloctane-3,5-dione is sourced from PubChem (CID 87359208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).