[2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid

C12H22N2O3 — CID 87240831

IUPAC[2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid
SMILESCCCCC/C=C/CN(CC(=O)NC)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-4-5-6-7-8-9-14(12(16)17)10-11(15)13-2/h7-8H,3-6,9-10H2,1-2H3,(H,13,15)(H,16,17)/b8-7+
InChIKeyCDJFZFFIKQUFBX-BQYQJAHWSA-N
MW242.32 g/mol
LogP1.85
Rot. Bonds8

About [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid

[2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid (PubChem CID 87240831) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid
PubChem CID87240831
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name[2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid
SMILESCCCCC/C=C/CN(CC(=O)NC)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-4-5-6-7-8-9-14(12(16)17)10-11(15)13-2/h7-8H,3-6,9-10H2,1-2H3,(H,13,15)(H,16,17)/b8-7+
InChIKeyCDJFZFFIKQUFBX-BQYQJAHWSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid?
The IUPAC name of [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid (CID 87240831) is [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid?
The canonical SMILES for [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid is CCCCC/C=C/CN(CC(=O)NC)C(=O)O.
What is the InChIKey of [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid?
The InChIKey is CDJFZFFIKQUFBX-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-5-6-7-8-9-14(12(16)17)10-11(15)13-2/h7-8H,3-6,9-10H2,1-2H3,(H,13,15)(H,16,17)/b8-7+.
What are the key properties of [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid?
[2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid has a molecular weight of 242.32 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl]-[(E)-oct-2-enyl]carbamic acid is sourced from PubChem (CID 87240831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).