bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium

C34H52O8Ti-4 — CID 54735951

IUPACbis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium
SMILESCCOC(=O)/C=C(\[O-])C12CC3CC(CC(C3)C1)C2.CCOC(=O)/C=C(\[O-])C12CC3CC(CC(C3)C1)C2.CC[O-].CC[O-].[Ti]
InChIInChI=1S/2C15H22O3.2C2H5O.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*6,10-12,16H,2-5,7-9H2,1H3;2*2H2,1H3;/q;;2*-1;/p-2/b2*13-6-;;;
InChIKeyYSGMOWSKWYQJST-IIKHXJPNSA-L
MW636.65 g/mol
LogP2.75
Rot. Bonds6

About bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium

bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium (PubChem CID 54735951) has the molecular formula C34H52O8Ti-4 and a molecular weight of 636.65 g/mol. Its IUPAC name is bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium.

Molecular Properties

Compound Namebis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium
PubChem CID54735951
Molecular FormulaC34H52O8Ti-4
Molecular Weight636.65 g/mol
Exact Mass636.32
IUPAC Namebis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium
SMILESCCOC(=O)/C=C(\[O-])C12CC3CC(CC(C3)C1)C2.CCOC(=O)/C=C(\[O-])C12CC3CC(CC(C3)C1)C2.CC[O-].CC[O-].[Ti]
InChIInChI=1S/2C15H22O3.2C2H5O.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*6,10-12,16H,2-5,7-9H2,1H3;2*2H2,1H3;/q;;2*-1;/p-2/b2*13-6-;;;
InChIKeyYSGMOWSKWYQJST-IIKHXJPNSA-L
XLogP2.75
TPSA144.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.65
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium?
The IUPAC name of bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium (CID 54735951) is bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium.
What is the SMILES notation for bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium?
The canonical SMILES for bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium is CCOC(=O)/C=C(\[O-])C12CC3CC(CC(C3)C1)C2.CCOC(=O)/C=C(\[O-])C12CC3CC(CC(C3)C1)C2.CC[O-].CC[O-].[Ti].
What is the InChIKey of bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium?
The InChIKey is YSGMOWSKWYQJST-IIKHXJPNSA-L. The full InChI is InChI=1S/2C15H22O3.2C2H5O.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*6,10-12,16H,2-5,7-9H2,1H3;2*2H2,1H3;/q;;2*-1;/p-2/b2*13-6-;;;.
What are the key properties of bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium?
bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium has a molecular weight of 636.65 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-1-(1-adamantyl)-3-ethoxy-3-oxoprop-1-en-1-olate);ethanolate;titanium is sourced from PubChem (CID 54735951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).