3-acetylpentane-2,4-dione;propane;titanium(2+)

C13H24O3Ti — CID 87128903

IUPAC3-acetylpentane-2,4-dione;propane;titanium(2+)
SMILESCC(=O)C(C(C)=O)C(C)=O.C[CH-]C.C[CH-]C.[Ti+2]
InChIInChI=1S/C7H10O3.2C3H7.Ti/c1-4(8)7(5(2)9)6(3)10;2*1-3-2;/h7H,1-3H3;2*3H,1-2H3;/q;2*-1;+2
InChIKeyRZMWSFGPVUBTDZ-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.83
Rot. Bonds3

About 3-acetylpentane-2,4-dione;propane;titanium(2+)

3-acetylpentane-2,4-dione;propane;titanium(2+) (PubChem CID 87128903) has the molecular formula C13H24O3Ti and a molecular weight of 276.20 g/mol. Its IUPAC name is 3-acetylpentane-2,4-dione;propane;titanium(2+).

Molecular Properties

Compound Name3-acetylpentane-2,4-dione;propane;titanium(2+)
PubChem CID87128903
Molecular FormulaC13H24O3Ti
Molecular Weight276.20 g/mol
Exact Mass276.12
IUPAC Name3-acetylpentane-2,4-dione;propane;titanium(2+)
SMILESCC(=O)C(C(C)=O)C(C)=O.C[CH-]C.C[CH-]C.[Ti+2]
InChIInChI=1S/C7H10O3.2C3H7.Ti/c1-4(8)7(5(2)9)6(3)10;2*1-3-2;/h7H,1-3H3;2*3H,1-2H3;/q;2*-1;+2
InChIKeyRZMWSFGPVUBTDZ-UHFFFAOYSA-N
XLogP2.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetylpentane-2,4-dione;hafnium
CID 87389102
(3-acetyl-4-oxopentan-2-ylidene)-oxidooxidanium
CID 141167384
3-acetylpentane-2,4-dione;bis(propan-1-ol);titanium
CID 159267821
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
3-ethanethioylpentane-2,4-dione
CID 23346848
3-acetylpentane-2,4-dione;ethanone;2-methanidylpropane;tris(tungsten(2+))
CID 158556852
3-acetylpentane-2,4-dione;nickel;N,N,N',N'-tetramethylethane-1,2-diamine
CID 175602645
bis(2-acetyl-3-oxobutanoate);palladium(2+)
CID 22743604
2-acetylpropanedioic acid;azanide;methane;platinum(2+)
CID 158389858
sodium 2-ethyl-3-oxobutanoic acid
CID 88718559
butyl 2-acetyl-3-oxobutanoate
CID 4571459
acetyl 2-acetyl-3-oxobutanoate;yttrium
CID 174647881

Frequently Asked Questions

What is the IUPAC name of 3-acetylpentane-2,4-dione;propane;titanium(2+)?
The IUPAC name of 3-acetylpentane-2,4-dione;propane;titanium(2+) (CID 87128903) is 3-acetylpentane-2,4-dione;propane;titanium(2+).
What is the SMILES notation for 3-acetylpentane-2,4-dione;propane;titanium(2+)?
The canonical SMILES for 3-acetylpentane-2,4-dione;propane;titanium(2+) is CC(=O)C(C(C)=O)C(C)=O.C[CH-]C.C[CH-]C.[Ti+2].
What is the InChIKey of 3-acetylpentane-2,4-dione;propane;titanium(2+)?
The InChIKey is RZMWSFGPVUBTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.2C3H7.Ti/c1-4(8)7(5(2)9)6(3)10;2*1-3-2;/h7H,1-3H3;2*3H,1-2H3;/q;2*-1;+2.
What are the key properties of 3-acetylpentane-2,4-dione;propane;titanium(2+)?
3-acetylpentane-2,4-dione;propane;titanium(2+) has a molecular weight of 276.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylpentane-2,4-dione;propane;titanium(2+) is sourced from PubChem (CID 87128903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).