3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate

C12H23NO2 — CID 12901923

IUPAC3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)=CCOC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)7-8-15-12(14)13(10(3)4)11(5)6/h7,10-11H,8H2,1-6H3
InChIKeyOTQVJFJKGZGRMJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.21
Rot. Bonds4

About 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate

3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate (PubChem CID 12901923) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
PubChem CID12901923
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)=CCOC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)7-8-15-12(14)13(10(3)4)11(5)6/h7,10-11H,8H2,1-6H3
InChIKeyOTQVJFJKGZGRMJ-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate (CID 12901923) is 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate is CC(C)=CCOC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate?
The InChIKey is OTQVJFJKGZGRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)7-8-15-12(14)13(10(3)4)11(5)6/h7,10-11H,8H2,1-6H3.
What are the key properties of 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate?
3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate has a molecular weight of 213.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 12901923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).