2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium

C22H48NO5Ti- — CID 135046393

IUPAC2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium
SMILESCC(C)=C(C)[CH-]OC(=O)N(C(C)C)C(C)C.CC(C)O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C13H24NO2.3C3H8O.Ti/c1-9(2)12(7)8-16-13(15)14(10(3)4)11(5)6;3*1-3(2)4;/h8,10-11H,1-7H3;3*3-4H,1-2H3;/q-1;;;;
InChIKeySEAXBNWNEBRPBE-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.92
Rot. Bonds4

About 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium

2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium (PubChem CID 135046393) has the molecular formula C22H48NO5Ti- and a molecular weight of 454.50 g/mol. Its IUPAC name is 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium.

Molecular Properties

Compound Name2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium
PubChem CID135046393
Molecular FormulaC22H48NO5Ti-
Molecular Weight454.50 g/mol
Exact Mass454.30
IUPAC Name2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium
SMILESCC(C)=C(C)[CH-]OC(=O)N(C(C)C)C(C)C.CC(C)O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C13H24NO2.3C3H8O.Ti/c1-9(2)12(7)8-16-13(15)14(10(3)4)11(5)6;3*1-3(2)4;/h8,10-11H,1-7H3;3*3-4H,1-2H3;/q-1;;;;
InChIKeySEAXBNWNEBRPBE-UHFFFAOYSA-N
XLogP4.92
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium?
The IUPAC name of 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium (CID 135046393) is 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium.
What is the SMILES notation for 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium?
The canonical SMILES for 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium is CC(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 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium?
The InChIKey is SEAXBNWNEBRPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO2.3C3H8O.Ti/c1-9(2)12(7)8-16-13(15)14(10(3)4)11(5)6;3*1-3(2)4;/h8,10-11H,1-7H3;3*3-4H,1-2H3;/q-1;;;;.
What are the key properties of 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium?
2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium has a molecular weight of 454.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-enyl N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium is sourced from PubChem (CID 135046393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).