but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate

C20H35NO2 — CID 145294176

IUPACbut-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
SMILESC=CCC.CC.CC.CC/C=C/c1ccccc1NC(=O)OC
InChIInChI=1S/C12H15NO2.C4H8.2C2H6/c1-3-4-7-10-8-5-6-9-11(10)13-12(14)15-2;1-3-4-2;2*1-2/h4-9H,3H2,1-2H3,(H,13,14);3H,1,4H2,2H3;2*1-2H3/b7-4+;;;
InChIKeyQGOPUUDBIQWQLV-QNEYZHQCSA-N
MW321.51 g/mol
LogP6.92
Rot. Bonds4

About but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate

but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate (PubChem CID 145294176) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Namebut-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
PubChem CID145294176
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Namebut-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
SMILESC=CCC.CC.CC.CC/C=C/c1ccccc1NC(=O)OC
InChIInChI=1S/C12H15NO2.C4H8.2C2H6/c1-3-4-7-10-8-5-6-9-11(10)13-12(14)15-2;1-3-4-2;2*1-2/h4-9H,3H2,1-2H3,(H,13,14);3H,1,4H2,2H3;2*1-2H3/b7-4+;;;
InChIKeyQGOPUUDBIQWQLV-QNEYZHQCSA-N
XLogP6.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.92
H-Bond Donors ≤ 51
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 but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate?
The IUPAC name of but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate (CID 145294176) is but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate.
What is the SMILES notation for but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate?
The canonical SMILES for but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate is C=CCC.CC.CC.CC/C=C/c1ccccc1NC(=O)OC.
What is the InChIKey of but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate?
The InChIKey is QGOPUUDBIQWQLV-QNEYZHQCSA-N. The full InChI is InChI=1S/C12H15NO2.C4H8.2C2H6/c1-3-4-7-10-8-5-6-9-11(10)13-12(14)15-2;1-3-4-2;2*1-2/h4-9H,3H2,1-2H3,(H,13,14);3H,1,4H2,2H3;2*1-2H3/b7-4+;;;.
What are the key properties of but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate?
but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate has a molecular weight of 321.51 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate is sourced from PubChem (CID 145294176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).