3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium

C13H22O5Ti — CID 87635155

IUPAC3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium
SMILESCC(=O)CC(=O)C(OC(C)C)(OC(C)C)C(C)=O.[Ti]
InChIInChI=1S/C13H22O5.Ti/c1-8(2)17-13(11(6)15,18-9(3)4)12(16)7-10(5)14;/h8-9H,7H2,1-6H3;
InChIKeyXFZNAOGGGKCLSJ-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.67
Rot. Bonds8

About 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium

3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium (PubChem CID 87635155) has the molecular formula C13H22O5Ti and a molecular weight of 306.18 g/mol. Its IUPAC name is 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium.

Molecular Properties

Compound Name3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium
PubChem CID87635155
Molecular FormulaC13H22O5Ti
Molecular Weight306.18 g/mol
Exact Mass306.09
IUPAC Name3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium
SMILESCC(=O)CC(=O)C(OC(C)C)(OC(C)C)C(C)=O.[Ti]
InChIInChI=1S/C13H22O5.Ti/c1-8(2)17-13(11(6)15,18-9(3)4)12(16)7-10(5)14;/h8-9H,7H2,1-6H3;
InChIKeyXFZNAOGGGKCLSJ-UHFFFAOYSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium?
The IUPAC name of 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium (CID 87635155) is 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium.
What is the SMILES notation for 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium?
The canonical SMILES for 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium is CC(=O)CC(=O)C(OC(C)C)(OC(C)C)C(C)=O.[Ti].
What is the InChIKey of 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium?
The InChIKey is XFZNAOGGGKCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5.Ti/c1-8(2)17-13(11(6)15,18-9(3)4)12(16)7-10(5)14;/h8-9H,7H2,1-6H3;.
What are the key properties of 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium?
3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium has a molecular weight of 306.18 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yloxy)heptane-2,4,6-trione;titanium is sourced from PubChem (CID 87635155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).