ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium

C34H52O8Ti-4 — CID 6711746

IUPACethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium
SMILESCCOC(=O)[CH-]C(=O)C12CC3CC(CC(C3)C1)C2.CCOC(=O)[CH-]C(=O)C12CC3CC(CC(C3)C1)C2.CC[O-].CC[O-].[Ti]
InChIInChI=1S/2C15H21O3.2C2H5O.Ti/c2*1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15;2*1-2-3;/h2*6,10-12H,2-5,7-9H2,1H3;2*2H2,1H3;/q4*-1;
InChIKeyFMZAIEVCZZRQFC-UHFFFAOYSA-N
MW636.65 g/mol
LogP3.81
Rot. Bonds8

About ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium

ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium (PubChem CID 6711746) has the molecular formula C34H52O8Ti-4 and a molecular weight of 636.65 g/mol. Its IUPAC name is ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium.

Molecular Properties

Compound Nameethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium
PubChem CID6711746
Molecular FormulaC34H52O8Ti-4
Molecular Weight636.65 g/mol
Exact Mass636.32
IUPAC Nameethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium
SMILESCCOC(=O)[CH-]C(=O)C12CC3CC(CC(C3)C1)C2.CCOC(=O)[CH-]C(=O)C12CC3CC(CC(C3)C1)C2.CC[O-].CC[O-].[Ti]
InChIInChI=1S/2C15H21O3.2C2H5O.Ti/c2*1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15;2*1-2-3;/h2*6,10-12H,2-5,7-9H2,1H3;2*2H2,1H3;/q4*-1;
InChIKeyFMZAIEVCZZRQFC-UHFFFAOYSA-N
XLogP3.81
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.65
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium?
The IUPAC name of ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium (CID 6711746) is ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium.
What is the SMILES notation for ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium?
The canonical SMILES for ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium is CCOC(=O)[CH-]C(=O)C12CC3CC(CC(C3)C1)C2.CCOC(=O)[CH-]C(=O)C12CC3CC(CC(C3)C1)C2.CC[O-].CC[O-].[Ti].
What is the InChIKey of ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium?
The InChIKey is FMZAIEVCZZRQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21O3.2C2H5O.Ti/c2*1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15;2*1-2-3;/h2*6,10-12H,2-5,7-9H2,1H3;2*2H2,1H3;/q4*-1;.
What are the key properties of ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium?
ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium has a molecular weight of 636.65 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanolate;bis(ethyl 3-(1-adamantyl)-3-oxopropanoate);titanium is sourced from PubChem (CID 6711746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).