bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)

C14H26O7Ti — CID 87536918

IUPACbis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)
SMILESCC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C)O.CC(C)O.O=[Ti+2]
InChIInChI=1S/2C4H5O2.2C3H8O.O.Ti/c2*1-4(6)2-3-5;2*1-3(2)4;;/h2*2H2,1H3;2*3-4H,1-2H3;;/q2*-1;;;;+2
InChIKeyYXDVYSIDRSRUJU-UHFFFAOYSA-N
MW354.22 g/mol
LogP0.80
Rot. Bonds4

About bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)

bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol) (PubChem CID 87536918) has the molecular formula C14H26O7Ti and a molecular weight of 354.22 g/mol. Its IUPAC name is bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol).

Molecular Properties

Compound Namebis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)
PubChem CID87536918
Molecular FormulaC14H26O7Ti
Molecular Weight354.22 g/mol
Exact Mass354.12
IUPAC Namebis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)
SMILESCC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C)O.CC(C)O.O=[Ti+2]
InChIInChI=1S/2C4H5O2.2C3H8O.O.Ti/c2*1-4(6)2-3-5;2*1-3(2)4;;/h2*2H2,1H3;2*3-4H,1-2H3;;/q2*-1;;;;+2
InChIKeyYXDVYSIDRSRUJU-UHFFFAOYSA-N
XLogP0.80
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)
CID 141338889
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)
CID 18935059
ethane-1,2-diol;propan-2-ol;propan-2-one
CID 129307519
oxotitanium(2+);propane;bis(propan-2-ol)
CID 87058095
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
ethanol;methanol;propan-2-ol;propan-2-one
CID 159107328
16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol
CID 87061442
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium
CID 87420924

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)?
The IUPAC name of bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol) (CID 87536918) is bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol).
What is the SMILES notation for bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)?
The canonical SMILES for bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol) is CC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C)O.CC(C)O.O=[Ti+2].
What is the InChIKey of bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)?
The InChIKey is YXDVYSIDRSRUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5O2.2C3H8O.O.Ti/c2*1-4(6)2-3-5;2*1-3(2)4;;/h2*2H2,1H3;2*3-4H,1-2H3;;/q2*-1;;;;+2.
What are the key properties of bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)?
bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol) has a molecular weight of 354.22 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol) is sourced from PubChem (CID 87536918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).