[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium

C20H44NO5Ti- — CID 134833152

IUPAC[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium
SMILESC/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.CC(C)O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C11H20NO2.3C3H8O.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3(2)4;/h6-10H,1-5H3;3*3-4H,1-2H3;/q-1;;;;/b7-6+;;;;
InChIKeyVGNBBWNRWUXFGU-MNPOOLNOSA-N
MW426.44 g/mol
LogP4.14
Rot. Bonds4

About [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium

[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium (PubChem CID 134833152) has the molecular formula C20H44NO5Ti- and a molecular weight of 426.44 g/mol. Its IUPAC name is [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium.

Molecular Properties

Compound Name[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium
PubChem CID134833152
Molecular FormulaC20H44NO5Ti-
Molecular Weight426.44 g/mol
Exact Mass426.27
IUPAC Name[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium
SMILESC/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.CC(C)O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C11H20NO2.3C3H8O.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3(2)4;/h6-10H,1-5H3;3*3-4H,1-2H3;/q-1;;;;/b7-6+;;;;
InChIKeyVGNBBWNRWUXFGU-MNPOOLNOSA-N
XLogP4.14
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium?
The IUPAC name of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium (CID 134833152) is [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium.
What is the SMILES notation for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium?
The canonical SMILES for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium is C/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.CC(C)O.CC(C)O.CC(C)O.[Ti].
What is the InChIKey of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium?
The InChIKey is VGNBBWNRWUXFGU-MNPOOLNOSA-N. The full InChI is InChI=1S/C11H20NO2.3C3H8O.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3(2)4;/h6-10H,1-5H3;3*3-4H,1-2H3;/q-1;;;;/b7-6+;;;;.
What are the key properties of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium?
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium has a molecular weight of 426.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium is sourced from PubChem (CID 134833152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).