bis(butan-1-ol);bis(pentane-2,4-dione);titanium

C18H36O6Ti — CID 160583773

IUPACbis(butan-1-ol);bis(pentane-2,4-dione);titanium
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CCCCO.CCCCO.[Ti]
InChIInChI=1S/2C5H8O2.2C4H10O.Ti/c2*1-4(6)3-5(2)7;2*1-2-3-4-5;/h2*3H2,1-2H3;2*5H,2-4H2,1H3;
InChIKeyHABVTUFTOJIZKF-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.66
Rot. Bonds8

About bis(butan-1-ol);bis(pentane-2,4-dione);titanium

bis(butan-1-ol);bis(pentane-2,4-dione);titanium (PubChem CID 160583773) has the molecular formula C18H36O6Ti and a molecular weight of 396.35 g/mol. Its IUPAC name is bis(butan-1-ol);bis(pentane-2,4-dione);titanium.

Molecular Properties

Compound Namebis(butan-1-ol);bis(pentane-2,4-dione);titanium
PubChem CID160583773
Molecular FormulaC18H36O6Ti
Molecular Weight396.35 g/mol
Exact Mass396.20
IUPAC Namebis(butan-1-ol);bis(pentane-2,4-dione);titanium
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CCCCO.CCCCO.[Ti]
InChIInChI=1S/2C5H8O2.2C4H10O.Ti/c2*1-4(6)3-5(2)7;2*1-2-3-4-5;/h2*3H2,1-2H3;2*5H,2-4H2,1H3;
InChIKeyHABVTUFTOJIZKF-UHFFFAOYSA-N
XLogP2.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);bis(pentane-2,4-dione);titanium?
The IUPAC name of bis(butan-1-ol);bis(pentane-2,4-dione);titanium (CID 160583773) is bis(butan-1-ol);bis(pentane-2,4-dione);titanium.
What is the SMILES notation for bis(butan-1-ol);bis(pentane-2,4-dione);titanium?
The canonical SMILES for bis(butan-1-ol);bis(pentane-2,4-dione);titanium is CC(=O)CC(C)=O.CC(=O)CC(C)=O.CCCCO.CCCCO.[Ti].
What is the InChIKey of bis(butan-1-ol);bis(pentane-2,4-dione);titanium?
The InChIKey is HABVTUFTOJIZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2.2C4H10O.Ti/c2*1-4(6)3-5(2)7;2*1-2-3-4-5;/h2*3H2,1-2H3;2*5H,2-4H2,1H3;.
What are the key properties of bis(butan-1-ol);bis(pentane-2,4-dione);titanium?
bis(butan-1-ol);bis(pentane-2,4-dione);titanium has a molecular weight of 396.35 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);bis(pentane-2,4-dione);titanium is sourced from PubChem (CID 160583773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).