(E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide

C12H21NO3 — CID 121003794

IUPAC(E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide
SMILESCO/C(C)=C/C(=O)N(C)C/C=C/CCCO
InChIInChI=1S/C12H21NO3/c1-11(16-3)10-12(15)13(2)8-6-4-5-7-9-14/h4,6,10,14H,5,7-9H2,1-3H3/b6-4+,11-10+
InChIKeyBCJVTBSLKRUQSM-VIMHMKGSSA-N
MW227.30 g/mol
LogP1.32
Rot. Bonds7

About (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide

(E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide (PubChem CID 121003794) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide
PubChem CID121003794
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide
SMILESCO/C(C)=C/C(=O)N(C)C/C=C/CCCO
InChIInChI=1S/C12H21NO3/c1-11(16-3)10-12(15)13(2)8-6-4-5-7-9-14/h4,6,10,14H,5,7-9H2,1-3H3/b6-4+,11-10+
InChIKeyBCJVTBSLKRUQSM-VIMHMKGSSA-N
XLogP1.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide (CID 121003794) is (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide is CO/C(C)=C/C(=O)N(C)C/C=C/CCCO.
What is the InChIKey of (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide?
The InChIKey is BCJVTBSLKRUQSM-VIMHMKGSSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(16-3)10-12(15)13(2)8-6-4-5-7-9-14/h4,6,10,14H,5,7-9H2,1-3H3/b6-4+,11-10+.
What are the key properties of (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide?
(E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide has a molecular weight of 227.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-6-hydroxyhex-2-enyl]-3-methoxy-N-methylbut-2-enamide is sourced from PubChem (CID 121003794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).