[(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate

C19H38AlNO2 — CID 16695328

IUPAC[(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate
SMILESC/C=C/C(OC(=O)N(C(C)C)C(C)C)[Al](CC(C)C)CC(C)C
InChIInChI=1S/C11H20NO2.2C4H9.Al/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;2*1-4(2)3;/h6-10H,1-5H3;2*4H,1H2,2-3H3;/b7-6+;;;
InChIKeyWPTDZDKHXMJFDP-ZMVRRDJGSA-N
MW339.50 g/mol
LogP5.53
Rot. Bonds9

About [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate

[(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate (PubChem CID 16695328) has the molecular formula C19H38AlNO2 and a molecular weight of 339.50 g/mol. Its IUPAC name is [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate
PubChem CID16695328
Molecular FormulaC19H38AlNO2
Molecular Weight339.50 g/mol
Exact Mass339.27
IUPAC Name[(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate
SMILESC/C=C/C(OC(=O)N(C(C)C)C(C)C)[Al](CC(C)C)CC(C)C
InChIInChI=1S/C11H20NO2.2C4H9.Al/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;2*1-4(2)3;/h6-10H,1-5H3;2*4H,1H2,2-3H3;/b7-6+;;;
InChIKeyWPTDZDKHXMJFDP-ZMVRRDJGSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate
CID 10888910
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)
CID 12768305
lithium [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate
CID 12901922
3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
CID 12901923
lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
CID 12901924
But-2-en-1-yl dipropan-2-ylcarbamate
CID 71420949
[(E)-2-methylbut-2-enyl] N,N-di(propan-2-yl)carbamate
CID 135046717
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+)
CID 135046778
[(Z)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate
CID 135050708
N-propan-2-yl-N-prop-2-enylpropan-2-amine;prop-2-enyl N,N-di(propan-2-yl)carbamate
CID 89496788
N-ethyl-N-propan-2-ylpropan-2-amine;prop-2-enyl N,N-di(propan-2-yl)carbamate
CID 89496799
N-ethyl-N-propan-2-ylpropan-2-amine;N-propan-2-yl-N-prop-2-enylpropan-2-amine;prop-2-enyl N,N-di(propan-2-yl)carbamate
CID 160171773

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate (CID 16695328) is [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate is C/C=C/C(OC(=O)N(C(C)C)C(C)C)[Al](CC(C)C)CC(C)C.
What is the InChIKey of [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is WPTDZDKHXMJFDP-ZMVRRDJGSA-N. The full InChI is InChI=1S/C11H20NO2.2C4H9.Al/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;2*1-4(2)3;/h6-10H,1-5H3;2*4H,1H2,2-3H3;/b7-6+;;;.
What are the key properties of [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate?
[(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 339.50 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 16695328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).