(2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide

C12H17NO3 — CID 28517

IUPAC(2R,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide
SMILESCC=CCC=CCCC(=O)[C@@H]1[C@@H](O1)C(=O)N
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/t10-,11-/m1/s1
InChIKeyGVEZIHKRYBHEFX-GHMZBOCLSA-N
MW223.27 g/mol
LogP0.80
Rot. Bonds7

About (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide

(2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide (PubChem CID 28517) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2R,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide
PubChem CID28517
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2R,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide
SMILESCC=CCC=CCCC(=O)[C@@H]1[C@@H](O1)C(=O)N
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/t10-,11-/m1/s1
InChIKeyGVEZIHKRYBHEFX-GHMZBOCLSA-N
XLogP0.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity320

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cerulenin
CID 5282054
(2S,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide
CID 6335004
3-(Nona-4,7-dienoyl)oxirane-2-carboxamide
CID 5352018
2,3-Epoxy-4-oxo-7,10 dodecadienamide
CID 272023
rel-(2S,3R)-3-((4E,7E)-Nona-4,7-dienoyl)oxirane-2-carboxamide
CID 14037267
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide; (E)-octadec-9-enoic acid
CID 6475197
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide; octanoic acid
CID 6475199
Cerulenin & Palmitate
CID 6475200
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide; (E)-octadec-9-enoic acid; octanoic acid
CID 6475201
Cerulenin & Octanoate & Palmitate
CID 6475202
Cerulenin & Palmitate & Oleate
CID 6475203
3-[(3E,7E)-nona-3,7-dienoyl]oxirane-2-carboxamide
CID 5788543

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide?
The IUPAC name of (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide (CID 28517) is (2R,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide?
The canonical SMILES for (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide is CC=CCC=CCCC(=O)[C@@H]1[C@@H](O1)C(=O)N.
What is the InChIKey of (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide?
The InChIKey is GVEZIHKRYBHEFX-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/t10-,11-/m1/s1.
What are the key properties of (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide?
(2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide has a molecular weight of 223.27 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide is sourced from PubChem (CID 28517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).